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CAS 220047-75-6 Trans-Tert-Butyl 2-(Hydroxymethyl)-4-Methylpyrrolidine-1-Carboxylate molecular structure lightbox
CAS RN: 220047-75-6

Trans-Tert-Butyl 2-(Hydroxymethyl)-4-Methylpyrrolidine-1-Carboxylate

  • Product code: SSC-105850
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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: 0.25g
  • 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 220047-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

220047-75-6 / tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate

Standard CAS: 220047-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220047-75-6
Multi CAS
No
Molecular Formula
C11H21NO3
Molecular Weight
215.290000
Exact Mass
215.152144
SMILES
C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)CO
InChI
InChI=1S/C11H21NO3/c1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKey
MTGCHOAIXJTLDT-BDAKNGLRSA-N

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
57.59
TPSA
49.77

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.88

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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