1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate

C20H28N2O8S — CID 59479390

IUPAC1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H28N2O8S/c1-12(2)31(27,28)16-8-7-13(22(25)26)11-15(16)17-14(18(23)29-6)9-10-21(17)19(24)30-20(3,4)5/h7-8,11-12,14,17H,9-10H2,1-6H3/t14-,17-/m0/s1
InChIKeyVCGZDISOJNLQHI-YOEHRIQHSA-N
MW456.52 g/mol
LogP3.25
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 59479390) has the molecular formula C20H28N2O8S and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID59479390
Molecular FormulaC20H28N2O8S
Molecular Weight456.52 g/mol
Exact Mass456.16
IUPAC Name1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H28N2O8S/c1-12(2)31(27,28)16-8-7-13(22(25)26)11-15(16)17-14(18(23)29-6)9-10-21(17)19(24)30-20(3,4)5/h7-8,11-12,14,17H,9-10H2,1-6H3/t14-,17-/m0/s1
InChIKeyVCGZDISOJNLQHI-YOEHRIQHSA-N
XLogP3.25
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfanylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59191811
1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 131729845
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 68504853
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 68501870
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068
1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479514
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 141196761
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
tert-butyl (2S)-2-[(2-methoxy-5-nitrobenzoyl)carbamoyl]pyrrolidine-1-carboxylate
CID 54446862
tert-butyl 2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 551022

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate (CID 59479390) is 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is VCGZDISOJNLQHI-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N2O8S/c1-12(2)31(27,28)16-8-7-13(22(25)26)11-15(16)17-14(18(23)29-6)9-10-21(17)19(24)30-20(3,4)5/h7-8,11-12,14,17H,9-10H2,1-6H3/t14-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 59479390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).