tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

C23H26N2O4 — CID 132966135

IUPACtert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1
InChIInChI=1S/C23H26N2O4/c1-22(2,3)29-21(26)23(15-14-20(24-23)18-12-8-5-9-13-18)19(16-25(27)28)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,23+/m0/s1
InChIKeyURCTXIVLTUNNAV-WMZHIEFXSA-N
MW394.47 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 132966135) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID132966135
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nametert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1
InChIInChI=1S/C23H26N2O4/c1-22(2,3)29-21(26)23(15-14-20(24-23)18-12-8-5-9-13-18)19(16-25(27)28)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,23+/m0/s1
InChIKeyURCTXIVLTUNNAV-WMZHIEFXSA-N
XLogP4.41
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
CID 71060376
methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569235
methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
tert-butyl (1S)-1-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-3-oxo-2-benzofuran-1-carboxylate
CID 139184449
methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 134962875
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
(2-nitro-1-phenylethyl)benzene
CID 11521460
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
2-O'-tert-butyl 2-O-ethyl 3,5-diphenyl-3,4-dihydropyrrole-2,2-dicarboxylate
CID 70676111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (CID 132966135) is tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1.
What is the InChIKey of tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is URCTXIVLTUNNAV-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-22(2,3)29-21(26)23(15-14-20(24-23)18-12-8-5-9-13-18)19(16-25(27)28)17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 132966135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).