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

C17H19ClF2N2O4 — CID 8753221

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H19ClF2N2O4/c1-9-4-2-3-5-14(9)21-17(25)22-15(23)8-26-16(24)10-6-12(19)13(20)7-11(10)18/h6-7,9,14H,2-5,8H2,1H3,(H2,21,22,23,25)/t9-,14+/m0/s1
InChIKeyYWGSQRKCFNQYSQ-LKFCYVNXSA-N
MW388.80 g/mol
LogP3.18
Rot. Bonds4

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

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8753221) has the molecular formula C17H19ClF2N2O4 and a molecular weight of 388.80 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID8753221
Molecular FormulaC17H19ClF2N2O4
Molecular Weight388.80 g/mol
Exact Mass388.10
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H19ClF2N2O4/c1-9-4-2-3-5-14(9)21-17(25)22-15(23)8-26-16(24)10-6-12(19)13(20)7-11(10)18/h6-7,9,14H,2-5,8H2,1H3,(H2,21,22,23,25)/t9-,14+/m0/s1
InChIKeyYWGSQRKCFNQYSQ-LKFCYVNXSA-N
XLogP3.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-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-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987406
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126089
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604082
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386968
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 8753221) is [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is YWGSQRKCFNQYSQ-LKFCYVNXSA-N. The full InChI is InChI=1S/C17H19ClF2N2O4/c1-9-4-2-3-5-14(9)21-17(25)22-15(23)8-26-16(24)10-6-12(19)13(20)7-11(10)18/h6-7,9,14H,2-5,8H2,1H3,(H2,21,22,23,25)/t9-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 388.80 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8753221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).