(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H27NO3 — CID 7030737

IUPAC(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CCCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyKRKZCYPTRWNCDV-KGLIPLIRSA-N
MW281.40 g/mol
LogP3.08
Rot. Bonds8

About (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 7030737) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID7030737
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CCCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyKRKZCYPTRWNCDV-KGLIPLIRSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
2-(dipentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978393
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
(1S,6R)-6-[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962048
(1S,6R)-6-[bis(prop-2-enyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104961983
6-[piperidin-4-yl(propyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 61403429
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[ethyl(oxolan-3-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60950820
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 7030737) is (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCCN(CCCC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KRKZCYPTRWNCDV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7030737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).