2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid

C12H17NO3 — CID 106223882

IUPAC2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17NO3/c1-5-7(6-2)13-10(14)8-9(11(15)16)12(8,3)4/h1,7-9H,6H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyOWUKFZUDDNFWFC-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.87
Rot. Bonds4

About 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 106223882) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID106223882
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESC#CC(CC)NC(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17NO3/c1-5-7(6-2)13-10(14)8-9(11(15)16)12(8,3)4/h1,7-9H,6H2,2-4H3,(H,13,14)(H,15,16)
InChIKeyOWUKFZUDDNFWFC-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.87
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

2,2-dimethyl-3-(2-methylpentan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835619
2-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223865
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065140
3-(hexan-2-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836957
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888
cis-(1R,3S)-3-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091737
N-pent-1-yn-3-ylbicyclo[3.1.0]hexane-6-carboxamide
CID 103579393
2-amino-N-pent-1-yn-3-ylcycloheptane-1-carboxamide
CID 106230271
2,2-dimethyl-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835556
cis-(1S,3R)-2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065524
cis-(1R,3S)-3-[(1-hydroxy-3-methoxypropan-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 106184925
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232185

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 106223882) is 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid is C#CC(CC)NC(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is OWUKFZUDDNFWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-7(6-2)13-10(14)8-9(11(15)16)12(8,3)4/h1,7-9H,6H2,2-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106223882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).