tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate

C21H24N2O4 — CID 135027204

IUPACtert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-21(2,3)27-20(24)18-16(14-10-6-4-7-11-14)19(23(25)26)17(22-18)15-12-8-5-9-13-15/h4-13,16-19,22H,1-3H3/t16-,17+,18+,19-/m0/s1
InChIKeyBXUUPIJGWMMHTD-MANSERQUSA-N
MW368.43 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate

tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate (PubChem CID 135027204) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
PubChem CID135027204
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nametert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-21(2,3)27-20(24)18-16(14-10-6-4-7-11-14)19(23(25)26)17(22-18)15-12-8-5-9-13-15/h4-13,16-19,22H,1-3H3/t16-,17+,18+,19-/m0/s1
InChIKeyBXUUPIJGWMMHTD-MANSERQUSA-N
XLogP3.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 135027092
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate
CID 140859143
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
CID 86767337
tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
(S)-[(2R,3R,4S,5R)-5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 124865478
[5-(4-chlorophenyl)-4-nitro-3-phenylpyrrolidin-2-yl]-ethoxymethanol
CID 3402761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate (CID 135027204) is tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate?
The InChIKey is BXUUPIJGWMMHTD-MANSERQUSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,3)27-20(24)18-16(14-10-6-4-7-11-14)19(23(25)26)17(22-18)15-12-8-5-9-13-15/h4-13,16-19,22H,1-3H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135027204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).