1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea

C13H27N3O3S — CID 124622355

IUPAC1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
SMILESCCC(C)(C)CNC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O3S/c1-5-13(2,3)10-15-12(17)14-8-11-6-7-16(9-11)20(4,18)19/h11H,5-10H2,1-4H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyJBMMVOIBLMLKOB-NSHDSACASA-N
MW305.44 g/mol
LogP1.00
Rot. Bonds6

About 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea

1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea (PubChem CID 124622355) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
PubChem CID124622355
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea
SMILESCCC(C)(C)CNC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O3S/c1-5-13(2,3)10-15-12(17)14-8-11-6-7-16(9-11)20(4,18)19/h11H,5-10H2,1-4H3,(H2,14,15,17)/t11-/m0/s1
InChIKeyJBMMVOIBLMLKOB-NSHDSACASA-N
XLogP1.00
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea (CID 124622355) is 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea is CCC(C)(C)CNC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea?
The InChIKey is JBMMVOIBLMLKOB-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-5-13(2,3)10-15-12(17)14-8-11-6-7-16(9-11)20(4,18)19/h11H,5-10H2,1-4H3,(H2,14,15,17)/t11-/m0/s1.
What are the key properties of 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea?
1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea has a molecular weight of 305.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 124622355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).