1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone

C14H25NO — CID 90662586

IUPAC1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone
SMILESC=C(CCCCC)CN1CCC[C@@H]1C(C)=O
InChIInChI=1S/C14H25NO/c1-4-5-6-8-12(2)11-15-10-7-9-14(15)13(3)16/h14H,2,4-11H2,1,3H3/t14-/m1/s1
InChIKeyXFZPNEAFCLCOJB-CQSZACIVSA-N
MW223.36 g/mol
LogP3.18
Rot. Bonds7

About 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone

1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone (PubChem CID 90662586) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone
PubChem CID90662586
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone
SMILESC=C(CCCCC)CN1CCC[C@@H]1C(C)=O
InChIInChI=1S/C14H25NO/c1-4-5-6-8-12(2)11-15-10-7-9-14(15)13(3)16/h14H,2,4-11H2,1,3H3/t14-/m1/s1
InChIKeyXFZPNEAFCLCOJB-CQSZACIVSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone (CID 90662586) is 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone is C=C(CCCCC)CN1CCC[C@@H]1C(C)=O.
What is the InChIKey of 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone?
The InChIKey is XFZPNEAFCLCOJB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-5-6-8-12(2)11-15-10-7-9-14(15)13(3)16/h14H,2,4-11H2,1,3H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone?
1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone has a molecular weight of 223.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 90662586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).