(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid

C11H13NO4 — CID 71294668

IUPAC(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@H](O)[C@H]1Oc1ccccc1
InChIInChI=1S/C11H13NO4/c13-8-6-12-9(11(14)15)10(8)16-7-4-2-1-3-5-7/h1-5,8-10,12-13H,6H2,(H,14,15)/t8-,9-,10+/m0/s1
InChIKeyMISHPERJVSYTIY-LPEHRKFASA-N
MW223.23 g/mol
LogP-0.15
Rot. Bonds3

About (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 71294668) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid
PubChem CID71294668
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1NC[C@H](O)[C@H]1Oc1ccccc1
InChIInChI=1S/C11H13NO4/c13-8-6-12-9(11(14)15)10(8)16-7-4-2-1-3-5-7/h1-5,8-10,12-13H,6H2,(H,14,15)/t8-,9-,10+/m0/s1
InChIKeyMISHPERJVSYTIY-LPEHRKFASA-N
XLogP-0.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S)-4-hydroxy-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294721
(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
CID 54473999
(2S,3S,4S)-3-hydroxy-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294747
4-hydroxy-3-[hydroxy(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 70921415
(2S,3S,4R,5R)-3,5-dihydroxy-4-methylpiperidine-2-carboxylic acid
CID 163596404
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
(2S,3R,4R)-3-hydroxy-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carboxylic acid
CID 89433463
[(3R,4R,5S,6R,7S)-5,6-dibenzoyloxy-3,7-dihydroxyazepan-4-yl] benzoate
CID 10907120
bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
CID 70454311
(2R,3S,4S)-4-[(3,4-diphenylphenyl)methoxy]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118161508
3-ethyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 155895517
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid (CID 71294668) is (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1NC[C@H](O)[C@H]1Oc1ccccc1.
What is the InChIKey of (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is MISHPERJVSYTIY-LPEHRKFASA-N. The full InChI is InChI=1S/C11H13NO4/c13-8-6-12-9(11(14)15)10(8)16-7-4-2-1-3-5-7/h1-5,8-10,12-13H,6H2,(H,14,15)/t8-,9-,10+/m0/s1.
What are the key properties of (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-hydroxy-3-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71294668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).