[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

C18H21FN2O4 — CID 8702776

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1F
InChIInChI=1S/C18H21FN2O4/c1-12(16(22)21-18(11-20)8-4-3-5-9-18)25-17(23)13-6-7-15(24-2)14(19)10-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyGHIMDCBUWZQKEG-LBPRGKRZSA-N
MW348.37 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (PubChem CID 8702776) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
PubChem CID8702776
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1F
InChIInChI=1S/C18H21FN2O4/c1-12(16(22)21-18(11-20)8-4-3-5-9-18)25-17(23)13-6-7-15(24-2)14(19)10-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyGHIMDCBUWZQKEG-LBPRGKRZSA-N
XLogP2.72
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838459
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126047
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
2-(4-acetyl-2-methoxyphenoxy)-N-(1-cyanocyclohexyl)propanamide
CID 17474380
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 18197171
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (CID 8702776) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1F.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The InChIKey is GHIMDCBUWZQKEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-12(16(22)21-18(11-20)8-4-3-5-9-18)25-17(23)13-6-7-15(24-2)14(19)10-13/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate has a molecular weight of 348.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).