(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C13H17NO4 — CID 46944572

IUPAC(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](C(=O)O)[C@@H](O)C2)cc1
InChIInChI=1S/C13H17NO4/c1-18-10-4-2-9(3-5-10)6-14-7-11(13(16)17)12(15)8-14/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyJUJZJDPQKHFQMR-RYUDHWBXSA-N
MW251.28 g/mol
LogP0.57
Rot. Bonds4

About (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 46944572) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID46944572
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@H](C(=O)O)[C@@H](O)C2)cc1
InChIInChI=1S/C13H17NO4/c1-18-10-4-2-9(3-5-10)6-14-7-11(13(16)17)12(15)8-14/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyJUJZJDPQKHFQMR-RYUDHWBXSA-N
XLogP0.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(2R)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441017
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
5-[(4-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155854267
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 173487038
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 46944572) is (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc(CN2C[C@H](C(=O)O)[C@@H](O)C2)cc1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JUJZJDPQKHFQMR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-10-4-2-9(3-5-10)6-14-7-11(13(16)17)12(15)8-14/h2-5,11-12,15H,6-8H2,1H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46944572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).