[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C17H17ClF2N2O3 — CID 8753130

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H17ClF2N2O3/c1-10(15(23)22-17(9-21)5-3-2-4-6-17)25-16(24)11-7-13(19)14(20)8-12(11)18/h7-8,10H,2-6H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyIKLVEEXPANOSBS-SNVBAGLBSA-N
MW370.78 g/mol
LogP3.51
Rot. Bonds4

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8753130) has the molecular formula C17H17ClF2N2O3 and a molecular weight of 370.78 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID8753130
Molecular FormulaC17H17ClF2N2O3
Molecular Weight370.78 g/mol
Exact Mass370.09
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H17ClF2N2O3/c1-10(15(23)22-17(9-21)5-3-2-4-6-17)25-16(24)11-7-13(19)14(20)8-12(11)18/h7-8,10H,2-6H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyIKLVEEXPANOSBS-SNVBAGLBSA-N
XLogP3.51
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524622
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604222
[(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] 4-fluorobenzoate
CID 7789501
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149283
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568258
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(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] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 8753130) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is C[C@@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is IKLVEEXPANOSBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17ClF2N2O3/c1-10(15(23)22-17(9-21)5-3-2-4-6-17)25-16(24)11-7-13(19)14(20)8-12(11)18/h7-8,10H,2-6H2,1H3,(H,22,23)/t10-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 370.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8753130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).