[email protected]
CAS 1013333-61-3 tert-butyl 6,7-diMethyl-4- oxo-3,4-dihydro-1η-spiro[chroMene-2,4′-piperidine]-1′-carboxylate molecular structure lightbox
CAS RN: 1013333-61-3

tert-butyl 6,7-diMethyl-4- oxo-3,4-dihydro-1η-spiro[chroMene-2,4′-piperidine]-1′-carboxylate

  • Product code: SSC-002182
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1013333-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1013333-61-3 / tert-butyl 6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

tert-Butyl 6,7-dimethyl-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate | Spiro[2H-1-benzopyran-2,4'-piperidine]-1'-carboxylic acid, 3,4-dihydro-6,7-dimethyl-4-oxo-, 1,1-dimethylethyl ester | tert-butyl 6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

Standard CAS: 1013333-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1013333-61-3
Multi CAS
No
Molecular Formula
C20H27NO4
Molecular Weight
345.400000
Exact Mass
345.194008
SMILES
CC1=CC2=C(C=C1C)OC3(CCN(CC3)C(=O)OC(C)(C)C)CC2=O
InChI
InChI=1S/C20H27NO4/c1-13-10-15-16(22)12-20(24-17(15)11-14(13)2)6-8-21(9-7-20)18(23)25-19(3,4)5/h10-11H,6-9,12H2,1-5H3
InChIKey
FUWUMEIWQLJTAQ-UHFFFAOYSA-N
Synonyms
tert-Butyl 6,7-dimethyl-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate Spiro[2H-1-benzopyran-2,4'-piperidine]-1'-carboxylic acid, 3,4-dihydro-6,7-dimethyl-4-oxo-, 1,1-dimethylethyl ester tert-butyl 6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate SCHEMBL4265096 SCHEMBL4519863

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
95.26
TPSA
55.84

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
3.4
Consensus LogP
3.67
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us