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CAS 1135916-70-9 tert-Butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1135916-70-9

tert-Butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

  • Product code: SSC-013681
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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 1135916-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1135916-70-9 / tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

TERT-BUTYL 3-(1-AMINO-2-METHOXY-2-OXOETHYL)PYRROLIDINE-1-CARBOXYLATE | MFCD06410514 | 3-Pyrrolidineacetic acid, alpha-amino-1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester

Standard CAS: 1135916-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135916-70-9
Multi CAS
No
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C(C(=O)OC)N
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-8(7-14)9(13)10(15)17-4/h8-9H,5-7,13H2,1-4H3
InChIKey
IOYJGIAHVAQCPO-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-(1-AMINO-2-METHOXY-2-OXOETHYL)PYRROLIDINE-1-CARBOXYLATE MFCD06410514 3-Pyrrolidineacetic acid, alpha-amino-1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester tert-Butyl 3-(1-amino-2-methoxy-2-oxo-ethyl)pyrrolidine-1-carboxylate Methyl 2-Amino-2-(1-Boc-3-pyrrolidyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.91
TPSA
81.86

LogP / Solubility

WLOGP
0.74
MLOGP
0.66
XLogP3
0.5
Consensus LogP
0.63
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

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

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