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CAS 224168-68-7 3(S)-IODOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 224168-68-7

3(S)-IODOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-109272
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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 224168-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

224168-68-7 / tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate

Standard CAS: 224168-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224168-68-7
Multi CAS
No
Molecular Formula
C10H18INO2
Molecular Weight
311.160000
Exact Mass
311.038230
SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)CI
InChI
InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKey
DNUFVBGZKFHSDQ-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.8
TPSA
29.54

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

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