methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate

C14H19ClN2O2 — CID 120845913

IUPACmethyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCC[C@@H](N)C2)c1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)10-4-5-13(15)11(7-10)8-17-6-2-3-12(16)9-17/h4-5,7,12H,2-3,6,8-9,16H2,1H3/t12-/m1/s1
InChIKeyUHRHRSVSYGJTQI-GFCCVEGCSA-N
MW282.77 g/mol
LogP2.05
Rot. Bonds3

About methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate

methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate (PubChem CID 120845913) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
PubChem CID120845913
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCC[C@@H](N)C2)c1
InChIInChI=1S/C14H19ClN2O2/c1-19-14(18)10-4-5-13(15)11(7-10)8-17-6-2-3-12(16)9-17/h4-5,7,12H,2-3,6,8-9,16H2,1H3/t12-/m1/s1
InChIKeyUHRHRSVSYGJTQI-GFCCVEGCSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
CID 120844020
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
1-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 102977480
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
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate (CID 120845913) is methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(CN2CCC[C@@H](N)C2)c1.
What is the InChIKey of methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate?
The InChIKey is UHRHRSVSYGJTQI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-19-14(18)10-4-5-13(15)11(7-10)8-17-6-2-3-12(16)9-17/h4-5,7,12H,2-3,6,8-9,16H2,1H3/t12-/m1/s1.
What are the key properties of methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate?
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate has a molecular weight of 282.77 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate is sourced from PubChem (CID 120845913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).