1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one

C12H20N2O — CID 97392815

IUPAC1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(C(C)C)C2)C1
InChIInChI=1S/C12H20N2O/c1-4-11(15)14-8-12(9-14)5-6-13(7-12)10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyDURPXMLBYNIYQX-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.12
Rot. Bonds2

About 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one

1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one (PubChem CID 97392815) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one
PubChem CID97392815
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(C(C)C)C2)C1
InChIInChI=1S/C12H20N2O/c1-4-11(15)14-8-12(9-14)5-6-13(7-12)10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyDURPXMLBYNIYQX-UHFFFAOYSA-N
XLogP1.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one (CID 97392815) is 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one is C=CC(=O)N1CC2(CCN(C(C)C)C2)C1.
What is the InChIKey of 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one?
The InChIKey is DURPXMLBYNIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-11(15)14-8-12(9-14)5-6-13(7-12)10(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one?
1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one has a molecular weight of 208.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 97392815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).