ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate

C24H34N2O5 — CID 154016075

IUPACethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C([N+](=O)[O-])C(c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H34N2O5/c1-5-31-23(28)21-18(24(2,3)4)20(26(29)30)19(16-12-8-6-9-13-16)25(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15H2,1-4H3
InChIKeyQEZFYQROJAQVIG-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.39
Rot. Bonds5

About ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 154016075) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID154016075
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Nameethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(C(C)(C)C)C([N+](=O)[O-])C(c2ccccc2)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H34N2O5/c1-5-31-23(28)21-18(24(2,3)4)20(26(29)30)19(16-12-8-6-9-13-16)25(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15H2,1-4H3
InChIKeyQEZFYQROJAQVIG-UHFFFAOYSA-N
XLogP4.39
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
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

ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
1-O-cyclobutyl 2-O-ethyl (2R,3S,4R,5R)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857357
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 140858557
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140859281
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858835
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 (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140857547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 154016075) is ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)C1C(C(C)(C)C)C([N+](=O)[O-])C(c2ccccc2)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is QEZFYQROJAQVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-5-31-23(28)21-18(24(2,3)4)20(26(29)30)19(16-12-8-6-9-13-16)25(21)22(27)17-14-10-7-11-15-17/h6,8-9,12-13,17-21H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate?
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 154016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).