[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

C18H22N2O4 — CID 7568258

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(O)c1
InChIInChI=1S/C18H22N2O4/c1-12-6-7-14(15(21)10-12)17(23)24-13(2)16(22)20-18(11-19)8-4-3-5-9-18/h6-7,10,13,21H,3-5,8-9H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyRPJVFWNYMFMILC-ZDUSSCGKSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds4

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568258) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID7568258
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(O)c1
InChIInChI=1S/C18H22N2O4/c1-12-6-7-14(15(21)10-12)17(23)24-13(2)16(22)20-18(11-19)8-4-3-5-9-18/h6-7,10,13,21H,3-5,8-9H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeyRPJVFWNYMFMILC-ZDUSSCGKSA-N
XLogP2.59
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate with MolForge

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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] 5-chloro-2-hydroxybenzoate
CID 8604222
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912877
[(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] 5-methylthiophene-2-carboxylate
CID 7837951
[(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
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate (CID 7568258) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(O)c1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is RPJVFWNYMFMILC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-6-7-14(15(21)10-12)17(23)24-13(2)16(22)20-18(11-19)8-4-3-5-9-18/h6-7,10,13,21H,3-5,8-9H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 330.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 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] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).