1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea

C10H19N3O — CID 165478082

IUPAC1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC12CC(N)(C1)C2
InChIInChI=1S/C10H19N3O/c1-8(2,3)12-7(14)13-10-4-9(11,5-10)6-10/h4-6,11H2,1-3H3,(H2,12,13,14)
InChIKeyNOBYZPLQLSOJAP-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.72
Rot. Bonds1

About 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea

1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea (PubChem CID 165478082) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea
PubChem CID165478082
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NC12CC(N)(C1)C2
InChIInChI=1S/C10H19N3O/c1-8(2,3)12-7(14)13-10-4-9(11,5-10)6-10/h4-6,11H2,1-3H3,(H2,12,13,14)
InChIKeyNOBYZPLQLSOJAP-UHFFFAOYSA-N
XLogP0.72
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea?
The IUPAC name of 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea (CID 165478082) is 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea.
What is the SMILES notation for 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea?
The canonical SMILES for 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea is CC(C)(C)NC(=O)NC12CC(N)(C1)C2.
What is the InChIKey of 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea?
The InChIKey is NOBYZPLQLSOJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-8(2,3)12-7(14)13-10-4-9(11,5-10)6-10/h4-6,11H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea?
1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea has a molecular weight of 197.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-tert-butylurea is sourced from PubChem (CID 165478082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).