1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea

C11H23N3O3S — CID 110749992

IUPAC1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CCCN1S(C)(=O)=O
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)13-10(15)12-8-9-6-5-7-14(9)18(4,16)17/h9H,5-8H2,1-4H3,(H2,12,13,15)
InChIKeyVONXHTRXERGQHZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.51
Rot. Bonds3

About 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea

1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea (PubChem CID 110749992) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
PubChem CID110749992
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CCCN1S(C)(=O)=O
InChIInChI=1S/C11H23N3O3S/c1-11(2,3)13-10(15)12-8-9-6-5-7-14(9)18(4,16)17/h9H,5-8H2,1-4H3,(H2,12,13,15)
InChIKeyVONXHTRXERGQHZ-UHFFFAOYSA-N
XLogP0.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea (CID 110749992) is 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea is CC(C)(C)NC(=O)NCC1CCCN1S(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea?
The InChIKey is VONXHTRXERGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-11(2,3)13-10(15)12-8-9-6-5-7-14(9)18(4,16)17/h9H,5-8H2,1-4H3,(H2,12,13,15).
What are the key properties of 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea?
1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea has a molecular weight of 277.39 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 110749992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).