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

C22H30FNO3 — CID 7858366

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C22H30FNO3/c1-15-7-5-10-19(16(15)2)24-20(25)14-27-21(26)22(11-3-4-12-22)17-8-6-9-18(23)13-17/h6,8-9,13,15-16,19H,3-5,7,10-12,14H2,1-2H3,(H,24,25)/t15-,16+,19-/m1/s1
InChIKeyDTBNOFGAHBPFEY-JTDSTZFVSA-N
MW375.48 g/mol
LogP4.12
Rot. Bonds5

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

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 7858366) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID7858366
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C22H30FNO3/c1-15-7-5-10-19(16(15)2)24-20(25)14-27-21(26)22(11-3-4-12-22)17-8-6-9-18(23)13-17/h6,8-9,13,15-16,19H,3-5,7,10-12,14H2,1-2H3,(H,24,25)/t15-,16+,19-/m1/s1
InChIKeyDTBNOFGAHBPFEY-JTDSTZFVSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 7041919
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7041004
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7392423
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 11929188
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 42980138
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2097143
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 55314295
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 42980645
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526246
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 18275489

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 7858366) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is DTBNOFGAHBPFEY-JTDSTZFVSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-15-7-5-10-19(16(15)2)24-20(25)14-27-21(26)22(11-3-4-12-22)17-8-6-9-18(23)13-17/h6,8-9,13,15-16,19H,3-5,7,10-12,14H2,1-2H3,(H,24,25)/t15-,16+,19-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 375.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7858366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).