1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea

C11H24N2O — CID 159105073

IUPAC1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24N2O/c1-8(10(2,3)4)12-9(14)13-11(5,6)7/h8H,1-7H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyKDTWKXXZICJXCD-QMMMGPOBSA-N
MW200.33 g/mol
LogP2.52
Rot. Bonds1

About 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea

1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea (PubChem CID 159105073) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
PubChem CID159105073
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea
SMILESC[C@H](NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24N2O/c1-8(10(2,3)4)12-9(14)13-11(5,6)7/h8H,1-7H3,(H2,12,13,14)/t8-/m0/s1
InChIKeyKDTWKXXZICJXCD-QMMMGPOBSA-N
XLogP2.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.52
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-[(2S)-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea (CID 159105073) is 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea is C[C@H](NC(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea?
The InChIKey is KDTWKXXZICJXCD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H24N2O/c1-8(10(2,3)4)12-9(14)13-11(5,6)7/h8H,1-7H3,(H2,12,13,14)/t8-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea?
1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 200.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 159105073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).