(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C21H27NO5 — CID 7111802

IUPAC(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c1-4-5-10-27-21(26)15-6-8-16(9-7-15)22-19(23)17-11-13(2)14(3)12-18(17)20(24)25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyCARGTECPHKJDLX-ROUUACIJSA-N
MW373.45 g/mol
LogP4.03
Rot. Bonds7

About (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 7111802) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID7111802
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c1-4-5-10-27-21(26)15-6-8-16(9-7-15)22-19(23)17-11-13(2)14(3)12-18(17)20(24)25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1
InChIKeyCARGTECPHKJDLX-ROUUACIJSA-N
XLogP4.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
cis-(1S,2R)-2-[(4-propoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013499
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 18170420

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 7111802) is (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CARGTECPHKJDLX-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-5-10-27-21(26)15-6-8-16(9-7-15)22-19(23)17-11-13(2)14(3)12-18(17)20(24)25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7111802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).