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

C20H25NO5 — CID 7279192

IUPAC2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(C)c1C
InChIInChI=1S/C20H25NO5/c1-12-7-6-10-14(13(12)2)17(11-18(22)26-3)21-19(23)15-8-4-5-9-16(15)20(24)25/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyGOWYLTYMIOUSNS-KRWDZBQOSA-N
MW359.42 g/mol
LogP2.98
Rot. Bonds6

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

2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 7279192) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID7279192
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(C)c1C
InChIInChI=1S/C20H25NO5/c1-12-7-6-10-14(13(12)2)17(11-18(22)26-3)21-19(23)15-8-4-5-9-16(15)20(24)25/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1
InChIKeyGOWYLTYMIOUSNS-KRWDZBQOSA-N
XLogP2.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.98
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-dichlorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 7296990
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
methyl (3S)-3-[(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl)amino]-3-phenylpropanoate
CID 97008528
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl 2-chloro-2-(2,3-dimethylphenyl)acetate
CID 62225659
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
methyl 3-(2,3-dimethylanilino)butanoate
CID 43536788
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(2-methylphenyl)propanoate
CID 70962564

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 7279192) is 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)C[C@H](NC(=O)C1=C(C(=O)O)CCCC1)c1cccc(C)c1C.
What is the InChIKey of 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is GOWYLTYMIOUSNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12-7-6-10-14(13(12)2)17(11-18(22)26-3)21-19(23)15-8-4-5-9-16(15)20(24)25/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,21,23)(H,24,25)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[(1S)-1-(2,3-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 2.98, 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-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 7279192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).