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CAS 1821770-21-1 methyl (3R,4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate molecular structure lightbox
CAS RN: 1821770-21-1

methyl (3R,4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1821770-21-1
  • Purity/Analytical Methods: >99.0%
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1821770-21-1 / methyl (3R,4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate

Standard CAS: 1821770-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821770-21-1
Multi CAS
No
Molecular Formula
C14H19NO2
Molecular Weight
233.310000
Exact Mass
233.141579
SMILES
C[C@H]1CN(C[C@@H]1C(=O)OC)CC2=CC=CC=C2
InChI
InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m0/s1
InChIKey
KLQYKJMMAPSQCP-AAEUAGOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.39
TPSA
29.54

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.77

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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