ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate

C24H35N3O5 — CID 140858312

IUPACethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2cccnc2C)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35N3O5/c1-6-32-23(29)21-18(24(3,4)5)20(27(30)31)19(17-13-10-14-25-15(17)2)26(21)22(28)16-11-8-7-9-12-16/h10,13-14,16,18-21H,6-9,11-12H2,1-5H3/t18-,19-,20-,21-/m0/s1
InChIKeyBISWTGDAWDHZJZ-TUFLPTIASA-N
MW445.56 g/mol
LogP4.09
Rot. Bonds5

About ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 140858312) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
PubChem CID140858312
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nameethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2cccnc2C)N1C(=O)C1CCCCC1
InChIInChI=1S/C24H35N3O5/c1-6-32-23(29)21-18(24(3,4)5)20(27(30)31)19(17-13-10-14-25-15(17)2)26(21)22(28)16-11-8-7-9-12-16/h10,13-14,16,18-21H,6-9,11-12H2,1-5H3/t18-,19-,20-,21-/m0/s1
InChIKeyBISWTGDAWDHZJZ-TUFLPTIASA-N
XLogP4.09
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.09
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
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-(3,4-dihydro-2H-chromene-2-carbonyl)-5-[2-(dimethylamino)-3-pyridinyl]-4-nitropyrrolidine-2-carboxylate
CID 140858263
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
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-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
CID 140857732
ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140858953
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
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-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 (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate (CID 140858312) is ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2cccnc2C)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is BISWTGDAWDHZJZ-TUFLPTIASA-N. The full InChI is InChI=1S/C24H35N3O5/c1-6-32-23(29)21-18(24(3,4)5)20(27(30)31)19(17-13-10-14-25-15(17)2)26(21)22(28)16-11-8-7-9-12-16/h10,13-14,16,18-21H,6-9,11-12H2,1-5H3/t18-,19-,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 140858312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).