3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid

C11H13NO4 — CID 167730276

IUPAC3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC#CC1(C(=O)O)CCN(C(=O)OCC=C)C1
InChIInChI=1S/C11H13NO4/c1-3-7-16-10(15)12-6-5-11(4-2,8-12)9(13)14/h2-3H,1,5-8H2,(H,13,14)
InChIKeyWCSHJVGDJADCDI-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.72
Rot. Bonds3

About 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid

3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 167730276) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID167730276
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC#CC1(C(=O)O)CCN(C(=O)OCC=C)C1
InChIInChI=1S/C11H13NO4/c1-3-7-16-10(15)12-6-5-11(4-2,8-12)9(13)14/h2-3H,1,5-8H2,(H,13,14)
InChIKeyWCSHJVGDJADCDI-UHFFFAOYSA-N
XLogP0.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
CID 167718262
4-(4-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl)oxane-4-carboxylic acid
CID 167739754
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate
CID 167727148
benzyl 3-prop-2-enoxy-3-prop-2-ynylpyrrolidine-1-carboxylate
CID 146277037
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
3-(3-methyl-1-prop-2-enoxycarbonylazetidin-3-yl)oxypropanoic acid
CID 167721215
prop-2-enyl 4-(3-bromophenyl)piperazine-1-carboxylate
CID 170459088
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
prop-2-enyl 4-(2-aminoethyl)piperazine-1-carboxylate
CID 127503309

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid (CID 167730276) is 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid is C#CC1(C(=O)O)CCN(C(=O)OCC=C)C1.
What is the InChIKey of 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is WCSHJVGDJADCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-7-16-10(15)12-6-5-11(4-2,8-12)9(13)14/h2-3H,1,5-8H2,(H,13,14).
What are the key properties of 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).