(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid

C18H23NO6 — CID 11508533

IUPAC(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC=C(C)[C@H](O)[C@]1(C(=O)O)[C@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23NO6/c1-10(2)14(20)18(17(23)24)15(21)11(3)16(22)19(18)9-12-5-7-13(25-4)8-6-12/h5-8,11,14-15,20-21H,1,9H2,2-4H3,(H,23,24)/t11-,14+,15-,18-/m1/s1
InChIKeyJVBMHKRGOKTAIX-DQADVMEASA-N
MW349.38 g/mol
LogP0.79
Rot. Bonds6

About (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid

(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 11508533) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID11508533
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC=C(C)[C@H](O)[C@]1(C(=O)O)[C@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23NO6/c1-10(2)14(20)18(17(23)24)15(21)11(3)16(22)19(18)9-12-5-7-13(25-4)8-6-12/h5-8,11,14-15,20-21H,1,9H2,2-4H3,(H,23,24)/t11-,14+,15-,18-/m1/s1
InChIKeyJVBMHKRGOKTAIX-DQADVMEASA-N
XLogP0.79
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-(4-Isopropoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 652399
1-(4-Ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 590998
1-(4-Butoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 659211
2-Pyrrolidinone, 4-hydroxy-1-(4-methoxybenzoyl)-, (+-)-
CID 3060806
1-(4-Isobutoxy-benzoyl)-pyrrolidine-2-carboxylic acid
CID 3143065
1-(4-Propoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 648078
1-{[4-(3-Methylbutoxy)phenyl]carbonyl}proline
CID 3102735
methyl (2S)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 11821439
(2S)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10800610
[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
CID 11705378
Ethyl 1-(4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49789591
(2S*,4S*,5R*)-2-ethyl-4-{[ethyl(2-hydroxyethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56741503

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 11508533) is (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid is C=C(C)[C@H](O)[C@]1(C(=O)O)[C@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is JVBMHKRGOKTAIX-DQADVMEASA-N. The full InChI is InChI=1S/C18H23NO6/c1-10(2)14(20)18(17(23)24)15(21)11(3)16(22)19(18)9-12-5-7-13(25-4)8-6-12/h5-8,11,14-15,20-21H,1,9H2,2-4H3,(H,23,24)/t11-,14+,15-,18-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylprop-2-enyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11508533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).