2-pyrrolidin-1-ylhex-4-ynoic acid

C10H15NO2 — CID 142014835

IUPAC2-pyrrolidin-1-ylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)N1CCCC1
InChIInChI=1S/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h9H,4-8H2,1H3,(H,12,13)
InChIKeyVDOJEZGQTDNRQJ-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.95
Rot. Bonds3

About 2-pyrrolidin-1-ylhex-4-ynoic acid

2-pyrrolidin-1-ylhex-4-ynoic acid (PubChem CID 142014835) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylhex-4-ynoic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-ylhex-4-ynoic acid
PubChem CID142014835
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-pyrrolidin-1-ylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)N1CCCC1
InChIInChI=1S/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h9H,4-8H2,1H3,(H,12,13)
InChIKeyVDOJEZGQTDNRQJ-UHFFFAOYSA-N
XLogP0.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pyrrolidin-1-ylhex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azocan-1-yl)butanoic acid
CID 43808973
2-(azepan-1-yl)pentanoic acid
CID 43866463
4-methyl-2-piperidin-1-ylpentanoic acid;hydrobromide
CID 70074809
(2R,4S)-2-amino-4-piperidin-1-ylpentanedioic acid
CID 23631709
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
4-methoxy-4-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 106676158
2-piperidin-1-ylheptanoic acid
CID 43803843
3-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 23008915
(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339
5-methylsulfanyl-2-piperidin-1-ylpentanoic acid
CID 103090125
2-cyclopentylhex-4-ynoic acid
CID 112569276
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylhex-4-ynoic acid?
The IUPAC name of 2-pyrrolidin-1-ylhex-4-ynoic acid (CID 142014835) is 2-pyrrolidin-1-ylhex-4-ynoic acid.
What is the SMILES notation for 2-pyrrolidin-1-ylhex-4-ynoic acid?
The canonical SMILES for 2-pyrrolidin-1-ylhex-4-ynoic acid is CC#CCC(C(=O)O)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylhex-4-ynoic acid?
The InChIKey is VDOJEZGQTDNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-6-9(10(12)13)11-7-4-5-8-11/h9H,4-8H2,1H3,(H,12,13).
What are the key properties of 2-pyrrolidin-1-ylhex-4-ynoic acid?
2-pyrrolidin-1-ylhex-4-ynoic acid has a molecular weight of 181.23 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylhex-4-ynoic acid is sourced from PubChem (CID 142014835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).