3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one

C17H30N2O — CID 90717358

IUPAC3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one
SMILESC=C(CCCC)CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H30N2O/c1-3-4-8-15(2)13-17(20)19-12-7-9-16(19)14-18-10-5-6-11-18/h16H,2-14H2,1H3
InChIKeyCTADIHJDVUFIQJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.21
Rot. Bonds7

About 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one

3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one (PubChem CID 90717358) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one
PubChem CID90717358
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one
SMILESC=C(CCCC)CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H30N2O/c1-3-4-8-15(2)13-17(20)19-12-7-9-16(19)14-18-10-5-6-11-18/h16H,2-14H2,1H3
InChIKeyCTADIHJDVUFIQJ-UHFFFAOYSA-N
XLogP3.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one (CID 90717358) is 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one is C=C(CCCC)CC(=O)N1CCCC1CN1CCCC1.
What is the InChIKey of 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one?
The InChIKey is CTADIHJDVUFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-3-4-8-15(2)13-17(20)19-12-7-9-16(19)14-18-10-5-6-11-18/h16H,2-14H2,1H3.
What are the key properties of 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one?
3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one has a molecular weight of 278.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 90717358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).