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

C20H27NO7 — CID 56648710

IUPACmethyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H27NO7/c1-12(2)18(28-13(3)22)20(19(25)27-5)16(23)10-17(24)21(20)11-14-6-8-15(26-4)9-7-14/h6-9,12,16,18,23H,10-11H2,1-5H3/t16-,18-,20-/m0/s1
InChIKeyRMVPMCWSQQLIBO-QRFRQXIXSA-N
MW393.44 g/mol
LogP1.29
Rot. Bonds7

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

methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 56648710) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID56648710
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namemethyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)CC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H27NO7/c1-12(2)18(28-13(3)22)20(19(25)27-5)16(23)10-17(24)21(20)11-14-6-8-15(26-4)9-7-14/h6-9,12,16,18,23H,10-11H2,1-5H3/t16-,18-,20-/m0/s1
InChIKeyRMVPMCWSQQLIBO-QRFRQXIXSA-N
XLogP1.29
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl 1-acetyl-2-(4-methoxybenzyl)pyrrolidine-2-carboxylate
CID 46884616
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
[(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 (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 56648710) is methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1([C@@H](OC(C)=O)C(C)C)[C@@H](O)CC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RMVPMCWSQQLIBO-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H27NO7/c1-12(2)18(28-13(3)22)20(19(25)27-5)16(23)10-17(24)21(20)11-14-6-8-15(26-4)9-7-14/h6-9,12,16,18,23H,10-11H2,1-5H3/t16-,18-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(1S)-1-acetyloxy-2-methylpropyl]-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56648710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).