3-methylidene-1-pyrrolidin-3-ylpentan-1-one

C10H17NO — CID 116568451

IUPAC3-methylidene-1-pyrrolidin-3-ylpentan-1-one
SMILESC=C(CC)CC(=O)C1CCNC1
InChIInChI=1S/C10H17NO/c1-3-8(2)6-10(12)9-4-5-11-7-9/h9,11H,2-7H2,1H3
InChIKeyIPHOBEFFMXNHKB-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds4

About 3-methylidene-1-pyrrolidin-3-ylpentan-1-one

3-methylidene-1-pyrrolidin-3-ylpentan-1-one (PubChem CID 116568451) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methylidene-1-pyrrolidin-3-ylpentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-pyrrolidin-3-ylpentan-1-one
PubChem CID116568451
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methylidene-1-pyrrolidin-3-ylpentan-1-one
SMILESC=C(CC)CC(=O)C1CCNC1
InChIInChI=1S/C10H17NO/c1-3-8(2)6-10(12)9-4-5-11-7-9/h9,11H,2-7H2,1H3
InChIKeyIPHOBEFFMXNHKB-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(3S)-pyrrolidin-3-yl]but-3-en-1-one
CID 165462735
3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
CID 116568395
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 165464726
1-piperidin-4-ylpropan-1-one;hydroiodide
CID 142277928
5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
CID 130478991
1-(3-aminocyclohexyl)-3-methylidenepentan-1-one
CID 116569028
methyl pyrrolidine-3-carboxylate
CID 4114360
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
N-ethoxypyrrolidine-3-carboxamide
CID 64974765
(3S)-N-butan-2-ylpyrrolidine-3-carboxamide;hydrochloride
CID 130617096
4-methyl-1-piperidin-3-ylpent-4-en-1-one
CID 114477848
(3S)-N-(2-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 94915342

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-pyrrolidin-3-ylpentan-1-one?
The IUPAC name of 3-methylidene-1-pyrrolidin-3-ylpentan-1-one (CID 116568451) is 3-methylidene-1-pyrrolidin-3-ylpentan-1-one.
What is the SMILES notation for 3-methylidene-1-pyrrolidin-3-ylpentan-1-one?
The canonical SMILES for 3-methylidene-1-pyrrolidin-3-ylpentan-1-one is C=C(CC)CC(=O)C1CCNC1.
What is the InChIKey of 3-methylidene-1-pyrrolidin-3-ylpentan-1-one?
The InChIKey is IPHOBEFFMXNHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-8(2)6-10(12)9-4-5-11-7-9/h9,11H,2-7H2,1H3.
What are the key properties of 3-methylidene-1-pyrrolidin-3-ylpentan-1-one?
3-methylidene-1-pyrrolidin-3-ylpentan-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-pyrrolidin-3-ylpentan-1-one is sourced from PubChem (CID 116568451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).