(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C19H22NO5- — CID 7371135

IUPAC(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C19H23NO5/c1-4-25-19(24)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(22)23/h5-8,15-16H,4,9-10H2,1-3H3,(H,20,21)(H,22,23)/p-1/t15-,16-/m0/s1
InChIKeyRCLVXILSHQBSON-HOTGVXAUSA-M
MW344.39 g/mol
LogP1.91
Rot. Bonds5

About (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7371135) has the molecular formula C19H22NO5- and a molecular weight of 344.39 g/mol. Its IUPAC name is (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7371135
Molecular FormulaC19H22NO5-
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C19H23NO5/c1-4-25-19(24)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(22)23/h5-8,15-16H,4,9-10H2,1-3H3,(H,20,21)(H,22,23)/p-1/t15-,16-/m0/s1
InChIKeyRCLVXILSHQBSON-HOTGVXAUSA-M
XLogP1.91
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
ethyl 4-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131183
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7371135) is (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=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-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is RCLVXILSHQBSON-HOTGVXAUSA-M. The full InChI is InChI=1S/C19H23NO5/c1-4-25-19(24)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(22)23/h5-8,15-16H,4,9-10H2,1-3H3,(H,20,21)(H,22,23)/p-1/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7371135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).