6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H17NO3 — CID 106223888

IUPAC6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESC#CC(CC)NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13(16)17/h1,5-6,9-11H,4,7-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyGZGFBLLAFXRUPB-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.18
Rot. Bonds4

About 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 106223888) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID106223888
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESC#CC(CC)NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13(16)17/h1,5-6,9-11H,4,7-8H2,2H3,(H,14,15)(H,16,17)
InChIKeyGZGFBLLAFXRUPB-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223865
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962371
(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962477
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223882
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
CID 106230271
(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11895747
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458

Frequently Asked Questions

What is the IUPAC name of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 106223888) is 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is C#CC(CC)NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GZGFBLLAFXRUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13(16)17/h1,5-6,9-11H,4,7-8H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).