methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C18H19NO5 — CID 2754063

IUPACmethyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccco2)N(Cc2ccc(C)cc2)C(=O)[C@H]1O
InChIInChI=1S/C18H19NO5/c1-11-5-7-12(8-6-11)10-19-15(13-4-3-9-24-13)14(18(22)23-2)16(20)17(19)21/h3-9,14-16,20H,10H2,1-2H3/t14-,15?,16-/m0/s1
InChIKeyMMAUNMMEUYYORX-AQOJYXMDSA-N
MW329.35 g/mol
LogP1.82
Rot. Bonds4

About methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 2754063) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID2754063
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccco2)N(Cc2ccc(C)cc2)C(=O)[C@H]1O
InChIInChI=1S/C18H19NO5/c1-11-5-7-12(8-6-11)10-19-15(13-4-3-9-24-13)14(18(22)23-2)16(20)17(19)21/h3-9,14-16,20H,10H2,1-2H3/t14-,15?,16-/m0/s1
InChIKeyMMAUNMMEUYYORX-AQOJYXMDSA-N
XLogP1.82
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 2754063) is methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1C(c2ccco2)N(Cc2ccc(C)cc2)C(=O)[C@H]1O.
What is the InChIKey of methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MMAUNMMEUYYORX-AQOJYXMDSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-5-7-12(8-6-11)10-19-15(13-4-3-9-24-13)14(18(22)23-2)16(20)17(19)21/h3-9,14-16,20H,10H2,1-2H3/t14-,15?,16-/m0/s1.
What are the key properties of methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-2-(furan-2-yl)-4-hydroxy-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2754063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).