(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H21NO4 — CID 737691

IUPAC(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyMDTUXJQZDMABRS-CABCVRRESA-N
MW303.36 g/mol
LogP2.02
Rot. Bonds6

About (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 737691) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID737691
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyMDTUXJQZDMABRS-CABCVRRESA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3710979
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
N-[2-(4-hydroxyphenyl)ethyl]-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxamide
CID 44760607
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxamide
CID 79382747
2-[2-[4-(3-methoxyphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20984831
2-amino-N-[2-(4-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 64817742
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131447
2-[2-[4-(4-methylphenoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684450
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(4-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109137993

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 737691) is (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MDTUXJQZDMABRS-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17(20)21/h2-3,6-9,14-15H,4-5,10-11H2,1H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 737691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).