2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid

C18H19Cl2NO5 — CID 7296990

IUPAC2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2NO5/c1-26-15(22)9-14(12-7-4-8-13(19)16(12)20)21-17(23)10-5-2-3-6-11(10)18(24)25/h4,7-8,14H,2-3,5-6,9H2,1H3,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyXIGFGPHAEHPJTE-AWEZNQCLSA-N
MW400.26 g/mol
LogP3.67
Rot. Bonds6

About 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 7296990) has the molecular formula C18H19Cl2NO5 and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID7296990
Molecular FormulaC18H19Cl2NO5
Molecular Weight400.26 g/mol
Exact Mass399.06
IUPAC Name2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2NO5/c1-26-15(22)9-14(12-7-4-8-13(19)16(12)20)21-17(23)10-5-2-3-6-11(10)18(24)25/h4,7-8,14H,2-3,5-6,9H2,1H3,(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyXIGFGPHAEHPJTE-AWEZNQCLSA-N
XLogP3.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 7296993
2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 7279192
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
methyl 3-(2-chlorophenyl)-3-[(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)amino]propanoate
CID 42920367
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 7296990) is 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is XIGFGPHAEHPJTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19Cl2NO5/c1-26-15(22)9-14(12-7-4-8-13(19)16(12)20)21-17(23)10-5-2-3-6-11(10)18(24)25/h4,7-8,14H,2-3,5-6,9H2,1H3,(H,21,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 400.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,3-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 7296990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).