3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19NO3 — CID 106208698

IUPAC3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC#CCCCCNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19NO3/c1-4-5-6-7-8-14-11(15)9-10(12(16)17)13(9,2)3/h1,9-10H,5-8H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyAZKADYHUFUEBBX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.26
Rot. Bonds6

About 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 106208698) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID106208698
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC#CCCCCNC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19NO3/c1-4-5-6-7-8-14-11(15)9-10(12(16)17)13(9,2)3/h1,9-10H,5-8H2,2-3H3,(H,14,15)(H,16,17)
InChIKeyAZKADYHUFUEBBX-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836170
3-(3-methoxypropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834806
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186
4-amino-N-pent-4-ynylcyclohexane-1-carboxamide
CID 106221983
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859643
oct-7-ynylcarbamic acid
CID 174966346
1-hex-5-ynyl-2-methylguanidine
CID 103756733
3-amino-N-hex-5-ynylcyclopentane-1-carboxamide
CID 106212981
2,2-dimethyl-3-[2-(methylsulfamoyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106334718

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 106208698) is 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is C#CCCCCNC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AZKADYHUFUEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-5-6-7-8-14-11(15)9-10(12(16)17)13(9,2)3/h1,9-10H,5-8H2,2-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 106208698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).