4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

C12H17NO3 — CID 114418702

IUPAC4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CC(C)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-3-8(2)13-11(14)9-4-6-10(7-5-9)12(15)16/h1,8-10H,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyNLWCYYDPQUCVNT-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.02
Rot. Bonds3

About 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid

4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 114418702) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID114418702
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CC(C)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-3-8(2)13-11(14)9-4-6-10(7-5-9)12(15)16/h1,8-10H,4-7H2,2H3,(H,13,14)(H,15,16)
InChIKeyNLWCYYDPQUCVNT-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114418969
4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 139330088
tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
CID 139335530
4-(4-methylpentan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674506
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
4-[1-(diethylamino)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784879
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
4-[[1-(dimethylamino)-3-methylbutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782296
N-(4,4-dimethylpent-1-yn-3-yl)cyclopropanecarboxamide
CID 131084572
4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
N-(2,4-dimethylpentan-3-yl)cyclopropanecarboxamide
CID 100609902
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 114418702) is 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is C#CC(C)NC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is NLWCYYDPQUCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8(2)13-11(14)9-4-6-10(7-5-9)12(15)16/h1,8-10H,4-7H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114418702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).