3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H18N2O4 — CID 107321335

IUPAC3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(N)(C(=O)O)C2)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-19-10-3-2-9(11(16)6-10)7-15-5-4-13(14,8-15)12(17)18/h2-3,6,16H,4-5,7-8,14H2,1H3,(H,17,18)
InChIKeyROLMPVCRZLDHNL-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.39
Rot. Bonds4

About 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321335) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321335
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCC(N)(C(=O)O)C2)c(O)c1
InChIInChI=1S/C13H18N2O4/c1-19-10-3-2-9(11(16)6-10)7-15-5-4-13(14,8-15)12(17)18/h2-3,6,16H,4-5,7-8,14H2,1H3,(H,17,18)
InChIKeyROLMPVCRZLDHNL-UHFFFAOYSA-N
XLogP0.39
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95229329
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320977
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95220816
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
1-[(2-hydroxy-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65065652
3-ethyl-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65069026
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107321335) is 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc(CN2CCC(N)(C(=O)O)C2)c(O)c1.
What is the InChIKey of 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ROLMPVCRZLDHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-10-3-2-9(11(16)6-10)7-15-5-4-13(14,8-15)12(17)18/h2-3,6,16H,4-5,7-8,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).