[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C22H30ClNO3 — CID 7041004

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H30ClNO3/c1-15-6-5-7-19(16(15)2)24-20(25)14-27-21(26)22(12-3-4-13-22)17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,24,25)/t15-,16+,19+/m0/s1
InChIKeyVJYHHKMHISXAIU-FRQCXROJSA-N
MW391.94 g/mol
LogP4.64
Rot. Bonds5

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 7041004) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID7041004
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C22H30ClNO3/c1-15-6-5-7-19(16(15)2)24-20(25)14-27-21(26)22(12-3-4-13-22)17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,24,25)/t15-,16+,19+/m0/s1
InChIKeyVJYHHKMHISXAIU-FRQCXROJSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7392423
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589310
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7041919
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7858366
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 11929188
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566891
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566951
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 7041004) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is VJYHHKMHISXAIU-FRQCXROJSA-N. The full InChI is InChI=1S/C22H30ClNO3/c1-15-6-5-7-19(16(15)2)24-20(25)14-27-21(26)22(12-3-4-13-22)17-8-10-18(23)11-9-17/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,24,25)/t15-,16+,19+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 391.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7041004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).