methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate

C15H20N2O3 — CID 176515172

IUPACmethyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(CN)CC2)c1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)13-4-2-3-12(9-13)14(18)17-7-5-11(10-16)6-8-17/h2-4,9,11H,5-8,10,16H2,1H3
InChIKeyPYOCAAMMBJYRFS-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.28
Rot. Bonds3

About methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate

methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate (PubChem CID 176515172) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
PubChem CID176515172
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(CN)CC2)c1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)13-4-2-3-12(9-13)14(18)17-7-5-11(10-16)6-8-17/h2-4,9,11H,5-8,10,16H2,1H3
InChIKeyPYOCAAMMBJYRFS-UHFFFAOYSA-N
XLogP1.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 53489592
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate (CID 176515172) is methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(CN)CC2)c1.
What is the InChIKey of methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate?
The InChIKey is PYOCAAMMBJYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-15(19)13-4-2-3-12(9-13)14(18)17-7-5-11(10-16)6-8-17/h2-4,9,11H,5-8,10,16H2,1H3.
What are the key properties of methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate?
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate has a molecular weight of 276.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 176515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).