tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C25H37N3O7S — CID 158451373

IUPACtert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Sc1ccccn1
InChIInChI=1S/C15H20N2O3S.C10H17NO4/c1-15(2,3)20-14(19)17-10-6-7-11(17)13(18)21-12-8-4-5-9-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,8-9,11H,6-7,10H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13)/t11-;7-/m00/s1
InChIKeyHEALHWYDEGSQAQ-VNZOWGDASA-N
MW523.65 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158451373) has the molecular formula C25H37N3O7S and a molecular weight of 523.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158451373
Molecular FormulaC25H37N3O7S
Molecular Weight523.65 g/mol
Exact Mass523.24
IUPAC Nametert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Sc1ccccn1
InChIInChI=1S/C15H20N2O3S.C10H17NO4/c1-15(2,3)20-14(19)17-10-6-7-11(17)13(18)21-12-8-4-5-9-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,8-9,11H,6-7,10H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13)/t11-;7-/m00/s1
InChIKeyHEALHWYDEGSQAQ-VNZOWGDASA-N
XLogP4.57
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-methyl-4-oxo-4-[(2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidin-1-yl]butanoate
CID 159016881
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
tert-butyl (2R)-2-(1-methoxy-1-pyridin-2-ylethyl)pyrrolidine-1-carboxylate
CID 177219731
tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158451373) is tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Sc1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HEALHWYDEGSQAQ-VNZOWGDASA-N. The full InChI is InChI=1S/C15H20N2O3S.C10H17NO4/c1-15(2,3)20-14(19)17-10-6-7-11(17)13(18)21-12-8-4-5-9-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,8-9,11H,6-7,10H2,1-3H3;7H,4-6H2,1-3H3,(H,12,13)/t11-;7-/m00/s1.
What are the key properties of tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 523.65 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158451373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).