2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid

C14H18N2O4 — CID 83981792

IUPAC2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
SMILESNC(CC1CCN(c2ccc3c(c2)OCO3)C1)C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(14(17)18)5-9-3-4-16(7-9)10-1-2-12-13(6-10)20-8-19-12/h1-2,6,9,11H,3-5,7-8,15H2,(H,17,18)
InChIKeyNXPLXXQKOAKRTP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.04
Rot. Bonds4

About 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid

2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid (PubChem CID 83981792) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
PubChem CID83981792
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
SMILESNC(CC1CCN(c2ccc3c(c2)OCO3)C1)C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(14(17)18)5-9-3-4-16(7-9)10-1-2-12-13(6-10)20-8-19-12/h1-2,6,9,11H,3-5,7-8,15H2,(H,17,18)
InChIKeyNXPLXXQKOAKRTP-UHFFFAOYSA-N
XLogP1.04
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic 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

1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62513713
1-(1,3-benzodioxol-5-yl)-3-ethoxypyrrolidine
CID 139709494
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
2-amino-4-[1,3-benzodioxol-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181007
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310649
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid (CID 83981792) is 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid is NC(CC1CCN(c2ccc3c(c2)OCO3)C1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is NXPLXXQKOAKRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11(14(17)18)5-9-3-4-16(7-9)10-1-2-12-13(6-10)20-8-19-12/h1-2,6,9,11H,3-5,7-8,15H2,(H,17,18).
What are the key properties of 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid?
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 83981792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).