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

C21H28N2O8S — CID 131729845

IUPAC1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C21H28N2O8S/c1-5-30-19(24)15-10-11-22(20(25)31-21(2,3)4)18(15)16-12-13(23(26)27)6-9-17(16)32(28,29)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11H2,1-4H3/t15-,18+/m0/s1
InChIKeySHYZXXYRRVOATH-MAUKXSAKSA-N
MW468.53 g/mol
LogP3.39
Rot. Bonds6

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

1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 131729845) has the molecular formula C21H28N2O8S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID131729845
Molecular FormulaC21H28N2O8S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C21H28N2O8S/c1-5-30-19(24)15-10-11-22(20(25)31-21(2,3)4)18(15)16-12-13(23(26)27)6-9-17(16)32(28,29)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11H2,1-4H3/t15-,18+/m0/s1
InChIKeySHYZXXYRRVOATH-MAUKXSAKSA-N
XLogP3.39
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.39
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-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479514
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-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479390
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfanylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59191811
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 68506068
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 68501870
1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
CID 118098678
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
CID 54166996
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate (CID 131729845) is 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1c1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is SHYZXXYRRVOATH-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H28N2O8S/c1-5-30-19(24)15-10-11-22(20(25)31-21(2,3)4)18(15)16-12-13(23(26)27)6-9-17(16)32(28,29)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.39, 6 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-ethyl (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 131729845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).