[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C16H18ClF2NO3 — CID 2565802

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NO3/c1-9-4-2-3-5-14(9)20-15(21)8-23-16(22)10-6-12(18)13(19)7-11(10)17/h6-7,9,14H,2-5,8H2,1H3,(H,20,21)/t9-,14+/m1/s1
InChIKeyIPKXFPQFQAEVOJ-OTYXRUKQSA-N
MW345.77 g/mol
LogP3.47
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2565802) has the molecular formula C16H18ClF2NO3 and a molecular weight of 345.77 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2565802
Molecular FormulaC16H18ClF2NO3
Molecular Weight345.77 g/mol
Exact Mass345.09
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NO3/c1-9-4-2-3-5-14(9)20-15(21)8-23-16(22)10-6-12(18)13(19)7-11(10)17/h6-7,9,14H,2-5,8H2,1H3,(H,20,21)/t9-,14+/m1/s1
InChIKeyIPKXFPQFQAEVOJ-OTYXRUKQSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 4557232
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837422
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2565802) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is IPKXFPQFQAEVOJ-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H18ClF2NO3/c1-9-4-2-3-5-14(9)20-15(21)8-23-16(22)10-6-12(18)13(19)7-11(10)17/h6-7,9,14H,2-5,8H2,1H3,(H,20,21)/t9-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 345.77 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2565802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).