[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C17H21ClFNO3 — CID 7820651

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H21ClFNO3/c1-10-6-3-4-9-14(10)20-16(21)11(2)23-17(22)15-12(18)7-5-8-13(15)19/h5,7-8,10-11,14H,3-4,6,9H2,1-2H3,(H,20,21)/t10-,11+,14+/m0/s1
InChIKeyKODYYIDZHWMBFT-MISXGVKJSA-N
MW341.81 g/mol
LogP3.72
Rot. Bonds4

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 7820651) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID7820651
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H21ClFNO3/c1-10-6-3-4-9-14(10)20-16(21)11(2)23-17(22)15-12(18)7-5-8-13(15)19/h5,7-8,10-11,14H,3-4,6,9H2,1-2H3,(H,20,21)/t10-,11+,14+/m0/s1
InChIKeyKODYYIDZHWMBFT-MISXGVKJSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 129419153
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504143
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548547
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 51730287
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387994
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 98929416
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968111
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 7820651) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is KODYYIDZHWMBFT-MISXGVKJSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-10-6-3-4-9-14(10)20-16(21)11(2)23-17(22)15-12(18)7-5-8-13(15)19/h5,7-8,10-11,14H,3-4,6,9H2,1-2H3,(H,20,21)/t10-,11+,14+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 341.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).