(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H21NO3 — CID 40873086

IUPAC(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1cccc2c1CCCC2)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h3-5,7,11,14-15H,1-2,6,8-10H2,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyCRKLKZMHRLSUDQ-LSDHHAIUSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds3

About (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 40873086) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID40873086
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1cccc2c1CCCC2)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C18H21NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h3-5,7,11,14-15H,1-2,6,8-10H2,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyCRKLKZMHRLSUDQ-LSDHHAIUSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791578
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
N-(5,6,7,8-tetrahydronaphthalen-1-yl)oxolane-2-carboxamide
CID 42904447
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93174037

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 40873086) is (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(Nc1cccc2c1CCCC2)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CRKLKZMHRLSUDQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h3-5,7,11,14-15H,1-2,6,8-10H2,(H,19,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40873086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).