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CAS 790689-62-2 1-Pyrrolidinecarboxylicacid,2-(hydroxymethyl)-5-methyl-,1,1-dimethylethylester,(2R,5R)-(9CI) molecular structure lightbox
CAS RN: 790689-62-2

1-Pyrrolidinecarboxylicacid,2-(hydroxymethyl)-5-methyl-,1,1-dimethylethylester,(2R,5R)-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 100mg / 250mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS790689-62-2
  • Purity/Analytical Methods: >99.0%
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790689-62-2 / tert-butyl 2-(hydroxymethyl)-5-methylpyrrolidine-1-carboxylate

Standard CAS: 790689-62-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
790689-62-2
Multi CAS
Yes
Molecular Formula
C11H21NO3
Molecular Weight
215.290000
Exact Mass
215.152144
InChI
InChI=1S/C11H21NO3/c1-8-5-6-9(7-13)12(8)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKey
CVVBOOZXUWBVLA-RKDXNWHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.64
TPSA
49.77

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.78

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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