tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

C22H25ClN2O4 — CID 135027092

IUPACtert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)N[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25ClN2O4/c1-13-5-7-14(8-6-13)17-19(21(26)29-22(2,3)4)24-18(20(17)25(27)28)15-9-11-16(23)12-10-15/h5-12,17-20,24H,1-4H3/t17-,18+,19+,20+/m1/s1
InChIKeyOCJFUIMAHPWVGR-FYQPLNBISA-N
MW416.91 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 135027092) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
PubChem CID135027092
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Nametert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)N[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25ClN2O4/c1-13-5-7-14(8-6-13)17-19(21(26)29-22(2,3)4)24-18(20(17)25(27)28)15-9-11-16(23)12-10-15/h5-12,17-20,24H,1-4H3/t17-,18+,19+,20+/m1/s1
InChIKeyOCJFUIMAHPWVGR-FYQPLNBISA-N
XLogP4.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.43
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 (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
(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
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate
CID 140859143
methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylpyrrolidine-2-carboxylate
CID 132543773

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate (CID 135027092) is tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate is Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)N[C@@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is OCJFUIMAHPWVGR-FYQPLNBISA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-13-5-7-14(8-6-13)17-19(21(26)29-22(2,3)4)24-18(20(17)25(27)28)15-9-11-16(23)12-10-15/h5-12,17-20,24H,1-4H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 135027092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).