6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H17NO5 — CID 54868731

IUPAC6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)CCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H17NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyKPVGWVJDKLHFPX-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.63
Rot. Bonds6

About 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 54868731) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID54868731
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)CCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H17NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyKPVGWVJDKLHFPX-UHFFFAOYSA-N
XLogP0.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962733
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
4-[(2-methylcyclopropanecarbonyl)amino]butanoic acid
CID 16772815
6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106305133
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114171113
(1S,6R)-6-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962034
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764

Frequently Asked Questions

What is the IUPAC name of 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 54868731) is 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)CCCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KPVGWVJDKLHFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,8-9H,3-7H2,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54868731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).