ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

C26H36N2O6 — CID 140859281

IUPACethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2C2CC2)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C26H36N2O6/c1-5-33-25(30)23-20(26(2,3)4)22(28(31)32)21(18-11-7-6-10-17(18)16-13-14-16)27(23)24(29)19-12-8-9-15-34-19/h6-7,10-11,16,19-23H,5,8-9,12-15H2,1-4H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyXNHNFOULWZKUNI-VUBDRERZSA-N
MW472.58 g/mol
LogP4.26
Rot. Bonds6

About ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 140859281) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID140859281
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Nameethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2C2CC2)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C26H36N2O6/c1-5-33-25(30)23-20(26(2,3)4)22(28(31)32)21(18-11-7-6-10-17(18)16-13-14-16)27(23)24(29)19-12-8-9-15-34-19/h6-7,10-11,16,19-23H,5,8-9,12-15H2,1-4H3/t19-,20-,21-,22-,23-/m0/s1
InChIKeyXNHNFOULWZKUNI-VUBDRERZSA-N
XLogP4.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.26
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-1-(cyclohexanecarbonyl)-5-(2-methyl-3-pyridinyl)-4-nitropyrrolidine-2-carboxylate
CID 140858312
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 (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,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-nitropyrrolidine-1,2-dicarboxylate
CID 140857732
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-4-[2-[(5-chloro-2-methoxy-3-pyridinyl)oxy]ethoxy]-5-(2-methylphenyl)-1-(oxane-2-carbonyl)pyrrolidine-2-carboxylate
CID 140857618
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140857767
ethyl (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylate
CID 156529217
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate (CID 140859281) is ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H]([N+](=O)[O-])[C@H](c2ccccc2C2CC2)N1C(=O)[C@@H]1CCCCO1.
What is the InChIKey of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is XNHNFOULWZKUNI-VUBDRERZSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-5-33-25(30)23-20(26(2,3)4)22(28(31)32)21(18-11-7-6-10-17(18)16-13-14-16)27(23)24(29)19-12-8-9-15-34-19/h6-7,10-11,16,19-23H,5,8-9,12-15H2,1-4H3/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 4.26, 6 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-5-(2-cyclopropylphenyl)-4-nitro-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140859281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).