tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate

C26H38N2O6 — CID 140858557

IUPACtert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(C)(C)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6/c1-25(2,3)34-24(30)22-19(26(4,5)33-6)21(28(31)32)20(17-13-9-7-10-14-17)27(22)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16H2,1-6H3/t19-,20-,21-,22-/m0/s1
InChIKeyTVGVZMIBDFVNSE-CMOCDZPBSA-N
MW474.60 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858557) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID140858557
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Nametert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(C)(C)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6/c1-25(2,3)34-24(30)22-19(26(4,5)33-6)21(28(31)32)20(17-13-9-7-10-14-17)27(22)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16H2,1-6H3/t19-,20-,21-,22-/m0/s1
InChIKeyTVGVZMIBDFVNSE-CMOCDZPBSA-N
XLogP4.55
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.55
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

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858835
5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 154016069
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015850
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 140858557) is tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is COC(C)(C)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is TVGVZMIBDFVNSE-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-25(2,3)34-24(30)22-19(26(4,5)33-6)21(28(31)32)20(17-13-9-7-10-14-17)27(22)23(29)18-15-11-8-12-16-18/h7,9-10,13-14,18-22H,8,11-12,15-16H2,1-6H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).