3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid

C13H18N2O2 — CID 53417398

IUPAC3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18N2O2/c14-12(9-13(16)17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9,14H2,(H,16,17)
InChIKeyKHNJCBTXZJYHOR-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.76
Rot. Bonds4

About 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid

3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 53417398) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID53417398
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H18N2O2/c14-12(9-13(16)17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9,14H2,(H,16,17)
InChIKeyKHNJCBTXZJYHOR-UHFFFAOYSA-N
XLogP1.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(4-piperidin-1-ylphenyl)propanoic acid;hydrochloride
CID 162344541
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
3-amino-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 82616433
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(1R)-1-(4-piperidin-1-ylphenyl)propan-1-amine
CID 103694418
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
3-amino-3-(3-morpholin-4-ylphenyl)propanoic acid
CID 117379221
(1S)-2-cyclopropyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 171236528
2-(4-pyrrolidin-1-ylphenyl)sulfanylacetic acid
CID 139572185

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid (CID 53417398) is 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid is NC(CC(=O)O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is KHNJCBTXZJYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-12(9-13(16)17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12H,1-2,7-9,14H2,(H,16,17).
What are the key properties of 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid?
3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 53417398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).