1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one

C12H23NOS — CID 126549617

IUPAC1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one
SMILESCC(C)CSC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C12H23NOS/c1-9(2)8-15-10-6-11(14)13(7-10)12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyOCNVASBAVRREFO-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.78
Rot. Bonds3

About 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one

1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one (PubChem CID 126549617) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one
PubChem CID126549617
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one
SMILESCC(C)CSC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C12H23NOS/c1-9(2)8-15-10-6-11(14)13(7-10)12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyOCNVASBAVRREFO-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-amino-2-methylpropyl)sulfanyl-1-propan-2-ylpyrrolidin-2-one
CID 129257176
3-(2-methylpropylsulfanyl)cyclohexan-1-one
CID 64715453
(3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 735283
2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
CID 108876082
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
(3R)-1-tert-butyl-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9352536
(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
CID 9352289
(4R)-1-tert-butyl-4-[[(2R)-1-(oxan-4-yl)propan-2-yl]amino]pyrrolidin-2-one
CID 97102129
methyl (3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylate
CID 92755216
3-(2-methylpropylsulfanyl)azetidine
CID 62784262
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(cyclopropylmethylamino)acetamide
CID 119818280
4-[(benzylamino)methyl]-1-tert-butylpyrrolidin-2-one
CID 141168834

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one (CID 126549617) is 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one is CC(C)CSC1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one?
The InChIKey is OCNVASBAVRREFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-9(2)8-15-10-6-11(14)13(7-10)12(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one?
1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one has a molecular weight of 229.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 126549617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).