pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride

C14H20ClNO3 — CID 3053869

IUPACpyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride
SMILESCl.O=C(CC1(O)CCCCC1)OCc1ccccn1
InChIInChI=1S/C14H19NO3.ClH/c16-13(10-14(17)7-3-1-4-8-14)18-11-12-6-2-5-9-15-12;/h2,5-6,9,17H,1,3-4,7-8,10-11H2;1H
InChIKeyAGRCTLHPJXQAEQ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.63
Rot. Bonds4

About pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride

pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride (PubChem CID 3053869) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride
PubChem CID3053869
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namepyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride
SMILESCl.O=C(CC1(O)CCCCC1)OCc1ccccn1
InChIInChI=1S/C14H19NO3.ClH/c16-13(10-14(17)7-3-1-4-8-14)18-11-12-6-2-5-9-15-12;/h2,5-6,9,17H,1,3-4,7-8,10-11H2;1H
InChIKeyAGRCTLHPJXQAEQ-UHFFFAOYSA-N
XLogP2.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride?
The IUPAC name of pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride (CID 3053869) is pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride.
What is the SMILES notation for pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride?
The canonical SMILES for pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride is Cl.O=C(CC1(O)CCCCC1)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride?
The InChIKey is AGRCTLHPJXQAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c16-13(10-14(17)7-3-1-4-8-14)18-11-12-6-2-5-9-15-12;/h2,5-6,9,17H,1,3-4,7-8,10-11H2;1H.
What are the key properties of pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride?
pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-(1-hydroxycyclohexyl)acetate;hydrochloride is sourced from PubChem (CID 3053869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).