N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide

C12H24N2O3S — CID 71867721

IUPACN-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C12H24N2O3S/c1-10-5-7-14(9-10)11(15)13-6-8-18(16,17)12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)
InChIKeyFXZNGLNGWZLJJQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.25
Rot. Bonds3

About N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide

N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide (PubChem CID 71867721) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
PubChem CID71867721
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
SMILESCC1CCN(C(=O)NCCS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C12H24N2O3S/c1-10-5-7-14(9-10)11(15)13-6-8-18(16,17)12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15)
InChIKeyFXZNGLNGWZLJJQ-UHFFFAOYSA-N
XLogP1.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
N-tert-butyl-(S)-3-mesyl-1-pyrrolidinecarboxamide
CID 97354857
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(3,3-Dimethylbutyl)-3-(2-ethylsulfonylethyl)urea
CID 53583214
N-(2-ethylsulfonylethyl)pyrrolidine-1-carboxamide
CID 60235265
N-(2-tert-butylsulfonylethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 71867717
N-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidine-1-carboxamide
CID 71898013
3-(2-tert-butylsulfonylethyl)-1-[(1S)-1-cyclopropylethyl]-1-methylurea
CID 95968826

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide (CID 71867721) is N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide is CC1CCN(C(=O)NCCS(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide?
The InChIKey is FXZNGLNGWZLJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10-5-7-14(9-10)11(15)13-6-8-18(16,17)12(2,3)4/h10H,5-9H2,1-4H3,(H,13,15).
What are the key properties of N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide?
N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71867721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).