1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate

C20H28N2O6S — CID 68504853

IUPAC1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1SCC
InChIInChI=1S/C20H28N2O6S/c1-6-27-18(23)14-10-11-21(19(24)28-20(3,4)5)17(14)15-12-13(22(25)26)8-9-16(15)29-7-2/h8-9,12,14,17H,6-7,10-11H2,1-5H3/t14-,17+/m1/s1
InChIKeyBHDPPNBNMFYPAU-PBHICJAKSA-N
MW424.52 g/mol
LogP4.57
Rot. Bonds6

About 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 68504853) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID68504853
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1SCC
InChIInChI=1S/C20H28N2O6S/c1-6-27-18(23)14-10-11-21(19(24)28-20(3,4)5)17(14)15-12-13(22(25)26)8-9-16(15)29-7-2/h8-9,12,14,17H,6-7,10-11H2,1-5H3/t14-,17+/m1/s1
InChIKeyBHDPPNBNMFYPAU-PBHICJAKSA-N
XLogP4.57
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
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

1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 131729845
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CID 59191811
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479390
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1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 68501870
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
CID 54166996
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate (CID 68504853) is 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc([N+](=O)[O-])ccc1SCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is BHDPPNBNMFYPAU-PBHICJAKSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-6-27-18(23)14-10-11-21(19(24)28-20(3,4)5)17(14)15-12-13(22(25)26)8-9-16(15)29-7-2/h8-9,12,14,17H,6-7,10-11H2,1-5H3/t14-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 68504853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).