N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide

C12H24N2OS — CID 115747672

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide
SMILESCCSCCC(C)NC(=O)C1CNCC1C
InChIInChI=1S/C12H24N2OS/c1-4-16-6-5-10(3)14-12(15)11-8-13-7-9(11)2/h9-11,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyBOEJXGNUNFCYES-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.49
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide

N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 115747672) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide
PubChem CID115747672
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide
SMILESCCSCCC(C)NC(=O)C1CNCC1C
InChIInChI=1S/C12H24N2OS/c1-4-16-6-5-10(3)14-12(15)11-8-13-7-9(11)2/h9-11,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyBOEJXGNUNFCYES-UHFFFAOYSA-N
XLogP1.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 63720958
N-(1-hydroxypropan-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 63714919
4-methyl-N-octan-2-ylpyrrolidine-3-carboxamide
CID 63714459
N-[(2S)-1-aminopropan-2-yl]-4-methylpyrrolidine-3-carboxamide
CID 130778578
(3S,4S)-N-(1-hydroxypropan-2-yl)-4-methylpyrrolidine-3-carboxamide;hydrochloride
CID 130719913
N-[4-(dimethylamino)butan-2-yl]-4-methylpyrrolidine-3-carboxamide
CID 63714179
N-[1-(diethylamino)propan-2-yl]-4-methylpyrrolidine-3-carboxamide
CID 63715172
N-(3-ethylpentan-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 63843859
N-(4-ethylsulfanylbutan-2-yl)piperidine-4-carboxamide
CID 115734464
4-methyl-N-(1-methylsulfanylbutan-2-yl)pyrrolidine-3-carboxamide
CID 115977036
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63715316
(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide (CID 115747672) is N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide is CCSCCC(C)NC(=O)C1CNCC1C.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is BOEJXGNUNFCYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-4-16-6-5-10(3)14-12(15)11-8-13-7-9(11)2/h9-11,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide?
N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 244.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 115747672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).