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CAS 205444-34-4 (S)-tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate molecular structure lightbox
CAS RN: 205444-34-4

(S)-tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-096602
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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: ≥97%
  • 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 205444-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

205444-34-4 / tert-butyl (2S)-2-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate

Standard CAS: 205444-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205444-34-4
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC(C)(C)OC(=O)N1CC=C[C@H]1CO
InChI
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-5,8,12H,6-7H2,1-3H3/t8-/m0/s1
InChIKey
RJLZUQYWPYTGAB-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.95
TPSA
49.77

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
0.7
Consensus LogP
0.96
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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