methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

C19H27NO6 — CID 11013989

IUPACmethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H27NO6/c1-11(2)15(21)19(18(24)26-5)16(22)12(3)17(23)20(19)10-13-6-8-14(25-4)9-7-13/h6-9,11-12,15-16,21-22H,10H2,1-5H3/t12-,15+,16+,19-/m1/s1
InChIKeyXYNTXIYEAUOFCK-XXHPDZBISA-N
MW365.43 g/mol
LogP0.96
Rot. Bonds6

About methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11013989) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11013989
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namemethyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H27NO6/c1-11(2)15(21)19(18(24)26-5)16(22)12(3)17(23)20(19)10-13-6-8-14(25-4)9-7-13/h6-9,11-12,15-16,21-22H,10H2,1-5H3/t12-,15+,16+,19-/m1/s1
InChIKeyXYNTXIYEAUOFCK-XXHPDZBISA-N
XLogP0.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate 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
Ethyl 1-(3-fluoro-4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46943819
l-Proline, N-(p-anisoyl)-, methyl ester
CID 531462
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 11013989) is methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1([C@@H](O)C(C)C)[C@@H](O)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XYNTXIYEAUOFCK-XXHPDZBISA-N. The full InChI is InChI=1S/C19H27NO6/c1-11(2)15(21)19(18(24)26-5)16(22)12(3)17(23)20(19)10-13-6-8-14(25-4)9-7-13/h6-9,11-12,15-16,21-22H,10H2,1-5H3/t12-,15+,16+,19-/m1/s1.
What are the key properties of methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-1-[(4-methoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11013989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).