[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C17H21ClFNO3 — CID 11907161

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11-,14+/m1/s1
InChIKeyQXPLFADFIZVQRT-GYSYKLTISA-N
MW341.81 g/mol
LogP3.58
Rot. Bonds4

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 11907161) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID11907161
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H21ClFNO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11-,14+/m1/s1
InChIKeyQXPLFADFIZVQRT-GYSYKLTISA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 11915073
2-(2,3-dichlorophenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11915896
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98620369
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2385493
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2,6-difluorobenzamide
CID 124811505

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 11907161) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is QXPLFADFIZVQRT-GYSYKLTISA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3,(H,20,21)/t10-,11-,14+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 341.81 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 11907161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).