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CAS 1191921-01-3 (3R,4R,5S)-ethyl 4,5-diacetamido-3-(pentan-3-yloxy)cyclohex-1- enecarboxylate molecular structure lightbox
CAS RN: 1191921-01-3

(3R,4R,5S)-ethyl 4,5-diacetamido-3-(pentan-3-yloxy)cyclohex-1- enecarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1191921-01-3
  • Purity/Analytical Methods: >99.0%
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1191921-01-3 / ethyl (3R,4R,5S)-4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate

Oseltamivir-acetate | Ethyl (3R,4R,5S)-4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate | (3R,4R,5S)-Ethyl 4,5-diacetamido-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate

Standard CAS: 1191921-01-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1191921-01-3
Multi CAS
Yes
Molecular Formula
C18H30N2O5
Molecular Weight
354.400000
Exact Mass
354.215472
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NC(=O)C)C(=O)OCC
InChI
InChI=1S/C18H30N2O5/c1-6-14(7-2)25-16-10-13(18(23)24-8-3)9-15(19-11(4)21)17(16)20-12(5)22/h10,14-17H,6-9H2,1-5H3,(H,19,21)(H,20,22)/t15-,16+,17+/m0/s1
InChIKey
IWASCEKXRLUKKH-GVDBMIGSSA-N
Synonyms
Oseltamivir-acetate Ethyl (3R,4R,5S)-4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate (3R,4R,5S)-Ethyl 4,5-diacetamido-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate orb1692830 AKOS037633341

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.72
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.79
TPSA
93.73

LogP / Solubility

WLOGP
1.46
MLOGP
1.31
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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