methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate

C24H33NO7 — CID 11259408

IUPACmethyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C24H33NO7/c1-23(30)19(13-14-26)21(28)25(15-16-9-11-18(31-2)12-10-16)24(23,22(29)32-3)20(27)17-7-5-4-6-8-17/h5,7,9-12,17,19-20,26-27,30H,4,6,8,13-15H2,1-3H3/t17-,19+,20+,23+,24+/m1/s1
InChIKeyIPSJFESXHLQKOE-XMPUZHHRSA-N
MW447.53 g/mol
LogP1.42
Rot. Bonds8

About methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11259408) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11259408
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Namemethyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C24H33NO7/c1-23(30)19(13-14-26)21(28)25(15-16-9-11-18(31-2)12-10-16)24(23,22(29)32-3)20(27)17-7-5-4-6-8-17/h5,7,9-12,17,19-20,26-27,30H,4,6,8,13-15H2,1-3H3/t17-,19+,20+,23+,24+/m1/s1
InChIKeyIPSJFESXHLQKOE-XMPUZHHRSA-N
XLogP1.42
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 11259408) is methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)N(Cc2ccc(OC)cc2)C(=O)[C@H](CCO)[C@]1(C)O.
What is the InChIKey of methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IPSJFESXHLQKOE-XMPUZHHRSA-N. The full InChI is InChI=1S/C24H33NO7/c1-23(30)19(13-14-26)21(28)25(15-16-9-11-18(31-2)12-10-16)24(23,22(29)32-3)20(27)17-7-5-4-6-8-17/h5,7,9-12,17,19-20,26-27,30H,4,6,8,13-15H2,1-3H3/t17-,19+,20+,23+,24+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11259408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).