1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate

C15H27NO4S — CID 102146438

IUPAC1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(CCSC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-6-19-12(17)15(9-11-21-5)8-7-10-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3/t15-/m1/s1
InChIKeyKUXAGDHSMPTWGN-OAHLLOKOSA-N
MW317.45 g/mol
LogP3.07
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 102146438) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID102146438
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@]1(CCSC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4S/c1-6-19-12(17)15(9-11-21-5)8-7-10-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3/t15-/m1/s1
InChIKeyKUXAGDHSMPTWGN-OAHLLOKOSA-N
XLogP3.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-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

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
1-O-tert-butyl 2-O-ethyl 2-(1-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 22358756
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate (CID 102146438) is 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@]1(CCSC)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KUXAGDHSMPTWGN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-6-19-12(17)15(9-11-21-5)8-7-10-16(15)13(18)20-14(2,3)4/h6-11H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 317.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102146438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).