3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H17NO3 — CID 63140807

IUPAC3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CC2(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H17NO3/c1-17-11-4-2-3-10(7-11)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeySFKKWUOWWHNNDD-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.30
Rot. Bonds4

About 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63140807) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63140807
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CC2(C(=O)O)CCNC2)c1
InChIInChI=1S/C13H17NO3/c1-17-11-4-2-3-10(7-11)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeySFKKWUOWWHNNDD-UHFFFAOYSA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
1-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69477572
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
4-fluoro-4-[(3-methoxyphenyl)methyl]piperidine
CID 83823063
3-[(3-methoxyphenyl)methyl]-N-(3-phenylprop-2-enyl)azetidine-3-carboxamide
CID 171322749
1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 62269993
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
4-benzylpiperidine-4-carboxylic acid
CID 18365178
(3R)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 95851404
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 63140807) is 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1cccc(CC2(C(=O)O)CCNC2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SFKKWUOWWHNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-11-4-2-3-10(7-11)8-13(12(15)16)5-6-14-9-13/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63140807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).