2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid

C12H18N2O2 — CID 19753284

IUPAC2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C12H18N2O2/c15-12(16)14-10-4-6-11(14)5-3-9-13-7-1-2-8-13/h11H,1-2,4,6-10H2,(H,15,16)
InChIKeyOCYCMNHPOQBFLV-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.23
Rot. Bonds1

About 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid

2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid (PubChem CID 19753284) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid
PubChem CID19753284
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C12H18N2O2/c15-12(16)14-10-4-6-11(14)5-3-9-13-7-1-2-8-13/h11H,1-2,4,6-10H2,(H,15,16)
InChIKeyOCYCMNHPOQBFLV-UHFFFAOYSA-N
XLogP1.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(dimethylamino)prop-1-ynyl]piperidin-1-yl]ethanone
CID 14761798
5-piperidin-1-ylpent-3-ynoic acid
CID 115015881
N-(4-pyrrolidin-1-ylbut-2-ynyl)cyclohexanecarboxamide
CID 71792542
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
2-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 178068462
4-pyrrolidin-1-ylbut-2-ynamide
CID 154108122
2-fluoropyrrolidine-1-carboxylic acid
CID 23110189
2-(cyanomethyl)pyrrolidine-1-carboxylic acid
CID 22500499
2-(aminomethyl)-3-hydroxypiperidine-1-carboxylic acid
CID 150494906
(2S)-2-(cyanomethyl)piperidine-1-carboxylic acid
CID 175271625
tert-butyl 2-(5-oxopent-1-ynyl)pyrrolidine-1-carboxylate
CID 123212803
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid (CID 19753284) is 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1C#CCN1CCCC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid?
The InChIKey is OCYCMNHPOQBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-12(16)14-10-4-6-11(14)5-3-9-13-7-1-2-8-13/h11H,1-2,4,6-10H2,(H,15,16).
What are the key properties of 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid?
2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 19753284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).