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CAS 1956435-10-1 tert-butyl(S)-2-(((4-(3-(tert-butyl)phenyl)tetrahydro-2H-pyran-4-yl)amino)methyl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1956435-10-1

tert-butyl(S)-2-(((4-(3-(tert-butyl)phenyl)tetrahydro-2H-pyran-4-yl)amino)methyl)pyrrolidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250424 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1956435-10-1
  • Purity/Analytical Methods: >99.0%
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1956435-10-1 / tert-butyl (2S)-2-[[[4-(3-tert-butylphenyl)oxan-4-yl]amino]methyl]pyrrolidine-1-carboxylate

Standard CAS: 1956435-10-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956435-10-1
Multi CAS
No
Molecular Formula
C25H40N2O3
Molecular Weight
416.600000
Exact Mass
416.303893
SMILES
CC(C)(C)C1=CC=CC(=C1)C2(CCOCC2)NC[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C25H40N2O3/c1-23(2,3)19-9-7-10-20(17-19)25(12-15-29-16-13-25)26-18-21-11-8-14-27(21)22(28)30-24(4,5)6/h7,9-10,17,21,26H,8,11-16,18H2,1-6H3/t21-/m0/s1
InChIKey
GBFNBUBFZUUEKN-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
120.84
TPSA
50.8

LogP / Solubility

WLOGP
4.98
MLOGP
4.41
XLogP3
4.6
Consensus LogP
4.66
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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