(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C13H17NO3 — CID 10466593

IUPAC(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO3/c1-17-11-4-2-3-9(6-11)5-10-7-12(13(15)16)14-8-10/h2-4,6,10,12,14H,5,7-8H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyYMRDZAPWHVGFIZ-JQWIXIFHSA-N
MW235.28 g/mol
LogP1.30
Rot. Bonds4

About (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 10466593) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID10466593
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO3/c1-17-11-4-2-3-9(6-11)5-10-7-12(13(15)16)14-8-10/h2-4,6,10,12,14H,5,7-8H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyYMRDZAPWHVGFIZ-JQWIXIFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 10466593) is (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YMRDZAPWHVGFIZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-11-4-2-3-9(6-11)5-10-7-12(13(15)16)14-8-10/h2-4,6,10,12,14H,5,7-8H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-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 (2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10466593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).