(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide

C12H22N2O2S — CID 57478744

IUPAC(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(CSC(C)C)CC1=O
InChIInChI=1S/C12H22N2O2S/c1-4-10(12(13)16)14-6-9(5-11(14)15)7-17-8(2)3/h8-10H,4-7H2,1-3H3,(H2,13,16)/t9?,10-/m0/s1
InChIKeyALKKBTKFDRGEMR-AXDSSHIGSA-N
MW258.39 g/mol
LogP1.24
Rot. Bonds6

About (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide

(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide (PubChem CID 57478744) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
PubChem CID57478744
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(CSC(C)C)CC1=O
InChIInChI=1S/C12H22N2O2S/c1-4-10(12(13)16)14-6-9(5-11(14)15)7-17-8(2)3/h8-10H,4-7H2,1-3H3,(H2,13,16)/t9?,10-/m0/s1
InChIKeyALKKBTKFDRGEMR-AXDSSHIGSA-N
XLogP1.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide (CID 57478744) is (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide is CC[C@@H](C(N)=O)N1CC(CSC(C)C)CC1=O.
What is the InChIKey of (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The InChIKey is ALKKBTKFDRGEMR-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-10(12(13)16)14-6-9(5-11(14)15)7-17-8(2)3/h8-10H,4-7H2,1-3H3,(H2,13,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
(2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide has a molecular weight of 258.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 57478744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).