3-(4-pyrrolidin-1-ylbutylamino)propanoic acid

C11H22N2O2 — CID 82316559

IUPAC3-(4-pyrrolidin-1-ylbutylamino)propanoic acid
SMILESO=C(O)CCNCCCCN1CCCC1
InChIInChI=1S/C11H22N2O2/c14-11(15)5-7-12-6-1-2-8-13-9-3-4-10-13/h12H,1-10H2,(H,14,15)
InChIKeyHMDGEZMQRMKHDY-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.93
Rot. Bonds8

About 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid

3-(4-pyrrolidin-1-ylbutylamino)propanoic acid (PubChem CID 82316559) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylbutylamino)propanoic acid
PubChem CID82316559
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-(4-pyrrolidin-1-ylbutylamino)propanoic acid
SMILESO=C(O)CCNCCCCN1CCCC1
InChIInChI=1S/C11H22N2O2/c14-11(15)5-7-12-6-1-2-8-13-9-3-4-10-13/h12H,1-10H2,(H,14,15)
InChIKeyHMDGEZMQRMKHDY-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60669793
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
4-piperidin-1-yl-N-propylbutan-1-amine
CID 62425057
3-(2-morpholin-4-ylethylamino)propanoic acid
CID 28830354
5-(2-morpholin-4-ylethylamino)pentanoic acid
CID 103235757
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
2-(3-pyrrolidin-1-ylpropylamino)ethylurea
CID 83114078
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
2-[3-(azepan-1-yl)propylamino]ethanol
CID 53216056
3-(3-pyrrolidin-1-ylpropylsulfinyl)propanoic acid
CID 61494245
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
3-(pentylamino)propanoic acid
CID 28830294

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid?
The IUPAC name of 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid (CID 82316559) is 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid?
The canonical SMILES for 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid is O=C(O)CCNCCCCN1CCCC1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid?
The InChIKey is HMDGEZMQRMKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c14-11(15)5-7-12-6-1-2-8-13-9-3-4-10-13/h12H,1-10H2,(H,14,15).
What are the key properties of 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid?
3-(4-pyrrolidin-1-ylbutylamino)propanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylbutylamino)propanoic acid is sourced from PubChem (CID 82316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).