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CAS 1184985-22-5 1-Pyrrolidinecarboxylic acid, 3-(hydroxyMethyl)-4-Methyl-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1184985-22-5

1-Pyrrolidinecarboxylic acid, 3-(hydroxyMethyl)-4-Methyl-, 1,1-diMethylethyl ester

  • Product code: SSC-018291
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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
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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 1184985-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1184985-22-5 / tert-butyl 3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate | MFCD08461237 | tert-butyl 3-(hydroxymethyl)-4-methyl-pyrrolidine-1-carboxylate

Standard CAS: 1184985-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184985-22-5
Multi CAS
No
Molecular Formula
C11H21NO3
Molecular Weight
215.290000
Exact Mass
215.152144
SMILES
CC1CN(CC1CO)C(=O)OC(C)(C)C
InChI
InChI=1S/C11H21NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKey
QNVPXIMDUBAIPY-UHFFFAOYSA-N
Synonyms
tert-butyl 3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate MFCD08461237 tert-butyl 3-(hydroxymethyl)-4-methyl-pyrrolidine-1-carboxylate 1-PYRROLIDINECARBOXYLIC ACID, 3-(HYDROXYMETHYL)-4-METHYL-, 1,1-DIMETHYLETHYL ESTER SCHEMBL13177350

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.55
TPSA
49.77

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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