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

C13H18N2O4 — CID 107320977

IUPAC3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2CCC(N)(C(=O)O)C2)c1O
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-3-9(11(10)16)7-15-6-5-13(14,8-15)12(17)18/h2-4,16H,5-8,14H2,1H3,(H,17,18)
InChIKeyUOXIDDJEVOAYOS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.39
Rot. Bonds4

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

3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107320977) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107320977
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2CCC(N)(C(=O)O)C2)c1O
InChIInChI=1S/C13H18N2O4/c1-19-10-4-2-3-9(11(10)16)7-15-6-5-13(14,8-15)12(17)18/h2-4,16H,5-8,14H2,1H3,(H,17,18)
InChIKeyUOXIDDJEVOAYOS-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-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3884860
2-methoxy-6-[(4-methylpiperidin-1-yl)methyl]phenol;oxalic acid
CID 163328183
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324750
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-6-methoxyphenol
CID 102849331
3-amino-1-[(2-chloro-6-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321493
6-[(2-hydroxy-3-methoxyphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45170225
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107320977) is 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1cccc(CN2CCC(N)(C(=O)O)C2)c1O.
What is the InChIKey of 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UOXIDDJEVOAYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-10-4-2-3-9(11(10)16)7-15-6-5-13(14,8-15)12(17)18/h2-4,16H,5-8,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(2-hydroxy-3-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-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107320977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).