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

C12H22N2O2S — CID 22387031

IUPAC2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
SMILESCCC(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)
InChIKeyALKKBTKFDRGEMR-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.24
Rot. Bonds6

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

2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide (PubChem CID 22387031) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
PubChem CID22387031
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide
SMILESCCC(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)
InChIKeyALKKBTKFDRGEMR-UHFFFAOYSA-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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Related Compounds

3-Methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 11229181
(2S)-2-(3-methyl-2-oxopyrrolidin-1-yl)butanamide
CID 11344412
(2S)-2-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]butanamide
CID 44367490
(2S)-2-[4-(methylsulfanylmethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 9877970
(2S)-2-[(4R)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 11436159
(2S)-aminobutyryl-4-thia-L-prolinamide
CID 44421595
1-[1-Oxo-1-(1,4-thiazepan-4-yl)butan-2-yl]pyrrolidin-2-one
CID 71991424
2-Amino-4-(methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one hydrochloride
CID 119261736
2-[(2-Acetamido-4-methylsulfanylbutanoyl)amino]-3-methylbutanamide
CID 23275232
(2S)-4-methylsulfanyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 14835915
N-t-butyl-3-methyl-2-(2-oxo-tetrahydro-thiophen-3-ylamino)-butyramide
CID 59159381
2-(2-oxopyrrolidin-1-yl)-N-(thian-4-ylmethyl)butanamide
CID 75374709

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide (CID 22387031) is 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide is CCC(C(N)=O)N1CC(CSC(C)C)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
The InChIKey is ALKKBTKFDRGEMR-UHFFFAOYSA-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).
What are the key properties of 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide?
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 2-[2-oxo-4-(propan-2-ylsulfanylmethyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 22387031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).