tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate

C23H26N2O6 — CID 156904102

IUPACtert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N2O6/c1-23(2,3)31-22(27)24-18(10-12-21(24)26)13-17-9-11-20(19(14-17)25(28)29)30-15-16-7-5-4-6-8-16/h4-9,11,14,18H,10,12-13,15H2,1-3H3/t18-/m1/s1
InChIKeyPEXCGJCLDLWGPK-GOSISDBHSA-N
MW426.47 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 156904102) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID156904102
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Nametert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N2O6/c1-23(2,3)31-22(27)24-18(10-12-21(24)26)13-17-9-11-20(19(14-17)25(28)29)30-15-16-7-5-4-6-8-16/h4-9,11,14,18H,10,12-13,15H2,1-3H3/t18-/m1/s1
InChIKeyPEXCGJCLDLWGPK-GOSISDBHSA-N
XLogP4.64
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(4-nitro-3-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 154942313
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
CID 172551955
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288
tert-butyl (5R)-3-(dimethylaminomethylidene)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (5S)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 159165454
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
CID 156904046
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate (CID 156904102) is tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is PEXCGJCLDLWGPK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-23(2,3)31-22(27)24-18(10-12-21(24)26)13-17-9-11-20(19(14-17)25(28)29)30-15-16-7-5-4-6-8-16/h4-9,11,14,18H,10,12-13,15H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 156904102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).