(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

C14H24ClNO — CID 54598738

IUPAC(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCC(C)/C=C1\CCC(CN2CCCC2)C1=O.Cl
InChIInChI=1S/C14H23NO.ClH/c1-11(2)9-12-5-6-13(14(12)16)10-15-7-3-4-8-15;/h9,11,13H,3-8,10H2,1-2H3;1H/b12-9+;
InChIKeyFYTKKMFGJWCZHZ-NBYYMMLRSA-N
MW257.80 g/mol
LogP3.07
Rot. Bonds3

About (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride

(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (PubChem CID 54598738) has the molecular formula C14H24ClNO and a molecular weight of 257.80 g/mol. Its IUPAC name is (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
PubChem CID54598738
Molecular FormulaC14H24ClNO
Molecular Weight257.80 g/mol
Exact Mass257.15
IUPAC Name(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
SMILESCC(C)/C=C1\CCC(CN2CCCC2)C1=O.Cl
InChIInChI=1S/C14H23NO.ClH/c1-11(2)9-12-5-6-13(14(12)16)10-15-7-3-4-8-15;/h9,11,13H,3-8,10H2,1-2H3;1H/b12-9+;
InChIKeyFYTKKMFGJWCZHZ-NBYYMMLRSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.80
LogP ≤ 53.07
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 (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The IUPAC name of (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride (CID 54598738) is (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride.
What is the SMILES notation for (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The canonical SMILES for (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is CC(C)/C=C1\CCC(CN2CCCC2)C1=O.Cl.
What is the InChIKey of (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
The InChIKey is FYTKKMFGJWCZHZ-NBYYMMLRSA-N. The full InChI is InChI=1S/C14H23NO.ClH/c1-11(2)9-12-5-6-13(14(12)16)10-15-7-3-4-8-15;/h9,11,13H,3-8,10H2,1-2H3;1H/b12-9+;.
What are the key properties of (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride?
(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride has a molecular weight of 257.80 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride is sourced from PubChem (CID 54598738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).