1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea

C11H22N2O — CID 103753121

IUPAC1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CC1(C)C
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-9(14)12-7-8-6-11(8,4)5/h8H,6-7H2,1-5H3,(H2,12,13,14)
InChIKeyCFVMRXMYDYPLRA-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.13
Rot. Bonds2

About 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea

1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea (PubChem CID 103753121) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea
PubChem CID103753121
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCC1CC1(C)C
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-9(14)12-7-8-6-11(8,4)5/h8H,6-7H2,1-5H3,(H2,12,13,14)
InChIKeyCFVMRXMYDYPLRA-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea (CID 103753121) is 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea is CC(C)(C)NC(=O)NCC1CC1(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea?
The InChIKey is CFVMRXMYDYPLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(2,3)13-9(14)12-7-8-6-11(8,4)5/h8H,6-7H2,1-5H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea?
1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea has a molecular weight of 198.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]urea is sourced from PubChem (CID 103753121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).