[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

C17H19ClN2O4 — CID 8604222

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Cl)ccc1O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H19ClN2O4/c1-11(15(22)20-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)21/h5-6,9,11,21H,2-4,7-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyTYJBQAIMENGISX-LLVKDONJSA-N
MW350.80 g/mol
LogP2.93
Rot. Bonds4

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604222) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID8604222
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Cl)ccc1O)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H19ClN2O4/c1-11(15(22)20-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)21/h5-6,9,11,21H,2-4,7-8H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyTYJBQAIMENGISX-LLVKDONJSA-N
XLogP2.93
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753130
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(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
[(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
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912877

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (CID 8604222) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is C[C@@H](OC(=O)c1cc(Cl)ccc1O)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is TYJBQAIMENGISX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-11(15(22)20-17(10-19)7-3-2-4-8-17)24-16(23)13-9-12(18)5-6-14(13)21/h5-6,9,11,21H,2-4,7-8H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate has a molecular weight of 350.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).