1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C29H35NO9 — CID 25171944

IUPAC1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(COCc2ccccc2)[C@@H](O)/C(=C\COCc2ccc(OC)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35NO9/c1-28(2,3)39-27(34)30-25(32)23(15-16-37-17-21-11-13-22(35-4)14-12-21)24(31)29(30,26(33)36-5)19-38-18-20-9-7-6-8-10-20/h6-15,24,31H,16-19H2,1-5H3/b23-15+/t24-,29+/m0/s1
InChIKeyJIMOQOBXJQRXQE-BMYNRIGQSA-N
MW541.60 g/mol
LogP3.40
Rot. Bonds10

About 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 25171944) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID25171944
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(COCc2ccccc2)[C@@H](O)/C(=C\COCc2ccc(OC)cc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35NO9/c1-28(2,3)39-27(34)30-25(32)23(15-16-37-17-21-11-13-22(35-4)14-12-21)24(31)29(30,26(33)36-5)19-38-18-20-9-7-6-8-10-20/h6-15,24,31H,16-19H2,1-5H3/b23-15+/t24-,29+/m0/s1
InChIKeyJIMOQOBXJQRXQE-BMYNRIGQSA-N
XLogP3.40
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
(1R,2S,3R,5E)-3-[(4-methoxyphenyl)methoxy]-2-methyl-5-(2-phenylmethoxyethylidene)cyclohexan-1-ol
CID 101016068
2-[1-[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 59389171
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049
tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
CID 102223717
methyl (Z)-4-[(2R,3S,4S)-3-benzyl-4-[(4-methoxyphenyl)methoxy]-1-phenylpentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 118644057
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
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CID 123270754

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 25171944) is 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(COCc2ccccc2)[C@@H](O)/C(=C\COCc2ccc(OC)cc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JIMOQOBXJQRXQE-BMYNRIGQSA-N. The full InChI is InChI=1S/C29H35NO9/c1-28(2,3)39-27(34)30-25(32)23(15-16-37-17-21-11-13-22(35-4)14-12-21)24(31)29(30,26(33)36-5)19-38-18-20-9-7-6-8-10-20/h6-15,24,31H,16-19H2,1-5H3/b23-15+/t24-,29+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 541.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3S,4E)-3-hydroxy-4-[2-[(4-methoxyphenyl)methoxy]ethylidene]-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 25171944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).