1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride

C17H24ClNO2 — CID 70496609

IUPAC1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride
SMILESCCC(CN1CCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-2-13(11-18-8-3-4-9-18)17(19)16-6-5-14-12-20-10-7-15(14)16;/h7,10,12-13H,2-6,8-9,11H2,1H3;1H
InChIKeyNLYWMFYKDDDXIB-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.62
Rot. Bonds5

About 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride

1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride (PubChem CID 70496609) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride
PubChem CID70496609
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride
SMILESCCC(CN1CCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-2-13(11-18-8-3-4-9-18)17(19)16-6-5-14-12-20-10-7-15(14)16;/h7,10,12-13H,2-6,8-9,11H2,1H3;1H
InChIKeyNLYWMFYKDDDXIB-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride?
The IUPAC name of 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride (CID 70496609) is 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride is CCC(CN1CCCC1)C(=O)C1=C2C=COC=C2CC1.Cl.
What is the InChIKey of 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride?
The InChIKey is NLYWMFYKDDDXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-2-13(11-18-8-3-4-9-18)17(19)16-6-5-14-12-20-10-7-15(14)16;/h7,10,12-13H,2-6,8-9,11H2,1H3;1H.
What are the key properties of 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride?
1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-(pyrrolidin-1-ylmethyl)butan-1-one;hydrochloride is sourced from PubChem (CID 70496609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).