1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C18H30N4O2 — CID 50961086

IUPAC1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(n2cc(C3(O)CCCC3)nn2)CC1
InChIInChI=1S/C18H30N4O2/c1-17(2,3)12-16(23)21-10-6-14(7-11-21)22-13-15(19-20-22)18(24)8-4-5-9-18/h13-14,24H,4-12H2,1-3H3
InChIKeyDEAFVNOZDNNBMI-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.64
Rot. Bonds3

About 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 50961086) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID50961086
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(n2cc(C3(O)CCCC3)nn2)CC1
InChIInChI=1S/C18H30N4O2/c1-17(2,3)12-16(23)21-10-6-14(7-11-21)22-13-15(19-20-22)18(24)8-4-5-9-18/h13-14,24H,4-12H2,1-3H3
InChIKeyDEAFVNOZDNNBMI-UHFFFAOYSA-N
XLogP2.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 50961086) is 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(n2cc(C3(O)CCCC3)nn2)CC1.
What is the InChIKey of 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DEAFVNOZDNNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-17(2,3)12-16(23)21-10-6-14(7-11-21)22-13-15(19-20-22)18(24)8-4-5-9-18/h13-14,24H,4-12H2,1-3H3.
What are the key properties of 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-hydroxycyclopentyl)triazol-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 50961086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).