methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

C15H20ClNO3 — CID 110027496

IUPACmethyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC(CO)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-20-15(19)12-4-5-14(16)13(7-12)9-17-6-2-3-11(8-17)10-18/h4-5,7,11,18H,2-3,6,8-10H2,1H3
InChIKeyQKASBINSZCDQFY-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.33
Rot. Bonds4

About methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 110027496) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
PubChem CID110027496
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namemethyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC(CO)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-20-15(19)12-4-5-14(16)13(7-12)9-17-6-2-3-11(8-17)10-18/h4-5,7,11,18H,2-3,6,8-10H2,1H3
InChIKeyQKASBINSZCDQFY-UHFFFAOYSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
CID 120844020

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (CID 110027496) is methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cl)c(CN2CCCC(CO)C2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is QKASBINSZCDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-20-15(19)12-4-5-14(16)13(7-12)9-17-6-2-3-11(8-17)10-18/h4-5,7,11,18H,2-3,6,8-10H2,1H3.
What are the key properties of methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 297.78 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 110027496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).