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CAS 1057322-52-7 1-Boc-3-fluoro-3-forMylpyrrolidine molecular structure lightbox
CAS RN: 1057322-52-7

1-Boc-3-fluoro-3-forMylpyrrolidine

  • Product code: SSC-007435
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1057322-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

1057322-52-7 / tert-butyl 3-fluoro-3-formylpyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-formylpyrrolidine-1-carboxylate | 1-Boc-3-fluoropyrrolidine-3-carbaldehyde | MFCD18375056

Standard CAS: 1057322-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1057322-52-7
Multi CAS
Yes
Molecular Formula
C10H16FNO3
Molecular Weight
217.240000
Exact Mass
217.111422
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C=O)F
InChI
InChI=1S/C10H16FNO3/c1-9(2,3)15-8(14)12-5-4-10(11,6-12)7-13/h7H,4-6H2,1-3H3
InChIKey
MPYNWEUJDBXJRL-UHFFFAOYSA-N
Synonyms
tert-butyl 3-fluoro-3-formylpyrrolidine-1-carboxylate 1-Boc-3-fluoropyrrolidine-3-carbaldehyde MFCD18375056 SCHEMBL846264 ZB0581

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.33
TPSA
46.61

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1
Consensus LogP
1.29
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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