2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate

C23H32N2O6 — CID 140857732

IUPAC2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1CC
InChIInChI=1S/C23H32N2O6/c1-7-14-31-22(27)24-18(16-13-11-10-12-15(16)8-2)19(25(28)29)17(23(4,5)6)20(24)21(26)30-9-3/h7,10-13,17-20H,1,8-9,14H2,2-6H3/t17-,18-,19-,20-/m0/s1
InChIKeyDXDCXHMTOHREKT-MUGJNUQGSA-N
MW432.52 g/mol
LogP4.17
Rot. Bonds7

About 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate (PubChem CID 140857732) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
PubChem CID140857732
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1CC
InChIInChI=1S/C23H32N2O6/c1-7-14-31-22(27)24-18(16-13-11-10-12-15(16)8-2)19(25(28)29)17(23(4,5)6)20(24)21(26)30-9-3/h7,10-13,17-20H,1,8-9,14H2,2-6H3/t17-,18-,19-,20-/m0/s1
InChIKeyDXDCXHMTOHREKT-MUGJNUQGSA-N
XLogP4.17
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate
CID 140857507
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857475
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
CID 140857482
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140859281
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate
CID 140858263
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 140857463
ethyl 3-tert-butyl-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
CID 154016054
ethyl 3-tert-butyl-1-[di(propan-2-yl)carbamoyl]-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016162

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1CC.
What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate?
The InChIKey is DXDCXHMTOHREKT-MUGJNUQGSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-7-14-31-22(27)24-18(16-13-11-10-12-15(16)8-2)19(25(28)29)17(23(4,5)6)20(24)21(26)30-9-3/h7,10-13,17-20H,1,8-9,14H2,2-6H3/t17-,18-,19-,20-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.17, 7 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-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).