2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

C21H30N2O6 — CID 140857365

IUPAC2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O6/c1-7-28-19(24)18-15(21(4,5)6)17(23(26)27)16(14-11-9-8-10-12-14)22(18)20(25)29-13(2)3/h8-13,15-18H,7H2,1-6H3/t15-,16-,17-,18-/m0/s1
InChIKeyYIWXJVDVYXKOHW-XSLAGTTESA-N
MW406.48 g/mol
LogP3.83
Rot. Bonds5

About 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 140857365) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID140857365
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O6/c1-7-28-19(24)18-15(21(4,5)6)17(23(26)27)16(14-11-9-8-10-12-14)22(18)20(25)29-13(2)3/h8-13,15-18H,7H2,1-6H3/t15-,16-,17-,18-/m0/s1
InChIKeyYIWXJVDVYXKOHW-XSLAGTTESA-N
XLogP3.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.83
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'}

Analyze 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
CID 140857732
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 154015803
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140859281
ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 56694859
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
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate (CID 140857365) is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YIWXJVDVYXKOHW-XSLAGTTESA-N. The full InChI is InChI=1S/C21H30N2O6/c1-7-28-19(24)18-15(21(4,5)6)17(23(26)27)16(14-11-9-8-10-12-14)22(18)20(25)29-13(2)3/h8-13,15-18H,7H2,1-6H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).