methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C23H25NO5 — CID 139119112

IUPACmethyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESC=C1C(=O)N(Cc2ccccc2)[C@@](COCc2ccccc2)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C23H25NO5/c1-17-20(25)24(14-18-10-6-4-7-11-18)23(21(26)28-3,22(17,2)27)16-29-15-19-12-8-5-9-13-19/h4-13,27H,1,14-16H2,2-3H3/t22-,23+/m1/s1
InChIKeyDPWVHBBJQPPNLN-PKTZIBPZSA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds7

About methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 139119112) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID139119112
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESC=C1C(=O)N(Cc2ccccc2)[C@@](COCc2ccccc2)(C(=O)OC)[C@]1(C)O
InChIInChI=1S/C23H25NO5/c1-17-20(25)24(14-18-10-6-4-7-11-18)23(21(26)28-3,22(17,2)27)16-29-15-19-12-8-5-9-13-19/h4-13,27H,1,14-16H2,2-3H3/t22-,23+/m1/s1
InChIKeyDPWVHBBJQPPNLN-PKTZIBPZSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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CID 15098328
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(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
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1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
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CID 134918254
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 139119112) is methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is C=C1C(=O)N(Cc2ccccc2)[C@@](COCc2ccccc2)(C(=O)OC)[C@]1(C)O.
What is the InChIKey of methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is DPWVHBBJQPPNLN-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H25NO5/c1-17-20(25)24(14-18-10-6-4-7-11-18)23(21(26)28-3,22(17,2)27)16-29-15-19-12-8-5-9-13-19/h4-13,27H,1,14-16H2,2-3H3/t22-,23+/m1/s1.
What are the key properties of methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-benzyl-3-hydroxy-3-methyl-4-methylidene-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139119112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).