4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid

C20H21NO6 — CID 66596388

IUPAC4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO6/c22-17-10-16(13-26-18-8-6-15(7-9-18)19(23)24)21(11-17)20(25)27-12-14-4-2-1-3-5-14/h1-9,16-17,22H,10-13H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyMFONCBWSQARRFJ-DLBZAZTESA-N
MW371.39 g/mol
LogP2.54
Rot. Bonds6

About 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 66596388) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID66596388
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO6/c22-17-10-16(13-26-18-8-6-15(7-9-18)19(23)24)21(11-17)20(25)27-12-14-4-2-1-3-5-14/h1-9,16-17,22H,10-13H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyMFONCBWSQARRFJ-DLBZAZTESA-N
XLogP2.54
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid with MolForge

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Related Compounds

benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 157435768
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
benzyl (2S,4R)-4-hydroxy-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 15086212
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid (CID 66596388) is 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid is O=C(O)c1ccc(OC[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is MFONCBWSQARRFJ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21NO6/c22-17-10-16(13-26-18-8-6-15(7-9-18)19(23)24)21(11-17)20(25)27-12-14-4-2-1-3-5-14/h1-9,16-17,22H,10-13H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 66596388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).