tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate

C20H30N2O6 — CID 140859143

IUPACtert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate
SMILESCOc1ccccc1[C@@H]1N[C@H](C(=O)OC(C)(C)C)[C@@H](C(C)(C)OC)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C20H30N2O6/c1-19(2,3)28-18(23)16-14(20(4,5)27-7)17(22(24)25)15(21-16)12-10-8-9-11-13(12)26-6/h8-11,14-17,21H,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyLWBAHTPPIBMDNQ-QZWWFDLISA-N
MW394.47 g/mol
LogP2.74
Rot. Bonds6

About tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate

tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 140859143) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate
PubChem CID140859143
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nametert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate
SMILESCOc1ccccc1[C@@H]1N[C@H](C(=O)OC(C)(C)C)[C@@H](C(C)(C)OC)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C20H30N2O6/c1-19(2,3)28-18(23)16-14(20(4,5)27-7)17(22(24)25)15(21-16)12-10-8-9-11-13(12)26-6/h8-11,14-17,21H,1-7H3/t14-,15+,16+,17+/m1/s1
InChIKeyLWBAHTPPIBMDNQ-QZWWFDLISA-N
XLogP2.74
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-(2-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
CID 154016054
ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-nitro-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
CID 140857519
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 135027092
tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 140858557
tert-butyl N-[2-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 84815022
[4-amino-5-(2-methoxyphenyl)pyrrolidin-2-yl] 2,2-dimethylpropanoate
CID 174681257
(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one
CID 122368450
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
CID 171489343
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
CID 86767337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate (CID 140859143) is tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate is COc1ccccc1[C@@H]1N[C@H](C(=O)OC(C)(C)C)[C@@H](C(C)(C)OC)[C@@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is LWBAHTPPIBMDNQ-QZWWFDLISA-N. The full InChI is InChI=1S/C20H30N2O6/c1-19(2,3)28-18(23)16-14(20(4,5)27-7)17(22(24)25)15(21-16)12-10-8-9-11-13(12)26-6/h8-11,14-17,21H,1-7H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate?
tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S,5S)-5-(2-methoxyphenyl)-3-(2-methoxypropan-2-yl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 140859143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).