1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate

C20H30N2O6S — CID 68501870

IUPAC1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H30N2O6S/c1-7-27-18(23)14-10-12-22(19(24)28-20(4,5)6)17(14)16-15(9-8-11-21-16)29(25,26)13(2)3/h8-9,11,13-14,17H,7,10,12H2,1-6H3/t14-,17+/m1/s1
InChIKeyDACFZSAFIQWPLG-PBHICJAKSA-N
MW426.54 g/mol
LogP3.12
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 68501870) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
PubChem CID68501870
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncccc1S(=O)(=O)C(C)C
InChIInChI=1S/C20H30N2O6S/c1-7-27-18(23)14-10-12-22(19(24)28-20(4,5)6)17(14)16-15(9-8-11-21-16)29(25,26)13(2)3/h8-9,11,13-14,17H,7,10,12H2,1-6H3/t14-,17+/m1/s1
InChIKeyDACFZSAFIQWPLG-PBHICJAKSA-N
XLogP3.12
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 59479423
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 (2R,3S)-2-(2-cyclopropylsulfonyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 131729845
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59479390
tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate
CID 175404109
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(2-ethylsulfanyl-5-nitrophenyl)pyrrolidine-1,3-dicarboxylate
CID 68504853
(2S)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166842542
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 4715370

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate (CID 68501870) is 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncccc1S(=O)(=O)C(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is DACFZSAFIQWPLG-PBHICJAKSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-7-27-18(23)14-10-12-22(19(24)28-20(4,5)6)17(14)16-15(9-8-11-21-16)29(25,26)13(2)3/h8-9,11,13-14,17H,7,10,12H2,1-6H3/t14-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.12, 5 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-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 68501870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).