1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate

C21H30N2O6S — CID 59479514

IUPAC1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc(N)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C21H30N2O6S/c1-5-28-19(24)15-10-11-23(20(25)29-21(2,3)4)18(15)16-12-13(22)6-9-17(16)30(26,27)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11,22H2,1-4H3/t15-,18-/m0/s1
InChIKeyYSIILEVXTGTXME-YJBOKZPZSA-N
MW438.55 g/mol
LogP3.07
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 59479514) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID59479514
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc(N)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C21H30N2O6S/c1-5-28-19(24)15-10-11-23(20(25)29-21(2,3)4)18(15)16-12-13(22)6-9-17(16)30(26,27)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11,22H2,1-4H3/t15-,18-/m0/s1
InChIKeyYSIILEVXTGTXME-YJBOKZPZSA-N
XLogP3.07
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
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 (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 68504853
(2R,3S)-2-(5-amino-2-ethylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 141196767
(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
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479390
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate (CID 59479514) is 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1cc(N)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is YSIILEVXTGTXME-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-5-28-19(24)15-10-11-23(20(25)29-21(2,3)4)18(15)16-12-13(22)6-9-17(16)30(26,27)14-7-8-14/h6,9,12,14-15,18H,5,7-8,10-11,22H2,1-4H3/t15-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 438.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 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,3S)-2-(5-amino-2-cyclopropylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 59479514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).