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

C16H25NO6 — CID 11151571

IUPACmethyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C16H25NO6/c1-15(22)11(8-9-18)13(20)17-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,18-19,22H,3,5,7-9H2,1-2H3,(H,17,20)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyLHADFBOFPDGWKF-BFPXCNAZSA-N
MW327.38 g/mol
LogP-0.51
Rot. Bonds5

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

methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11151571) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-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)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11151571
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Namemethyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCO)[C@]1(C)O
InChIInChI=1S/C16H25NO6/c1-15(22)11(8-9-18)13(20)17-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,18-19,22H,3,5,7-9H2,1-2H3,(H,17,20)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyLHADFBOFPDGWKF-BFPXCNAZSA-N
XLogP-0.51
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-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)-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)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 11151571) is methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-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)-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)-3-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=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)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LHADFBOFPDGWKF-BFPXCNAZSA-N. The full InChI is InChI=1S/C16H25NO6/c1-15(22)11(8-9-18)13(20)17-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,18-19,22H,3,5,7-9H2,1-2H3,(H,17,20)/t10-,11+,12+,15+,16+/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)-3-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11151571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).