methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate

C12H24N2O2 — CID 103441682

IUPACmethyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCC(C)CC1CN
InChIInChI=1S/C12H24N2O2/c1-9-4-5-14(11(6-9)8-13)10(2)7-12(15)16-3/h9-11H,4-8,13H2,1-3H3
InChIKeyGQCQVJIJHJYDCS-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.00
Rot. Bonds4

About methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate

methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate (PubChem CID 103441682) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate
PubChem CID103441682
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCC(C)CC1CN
InChIInChI=1S/C12H24N2O2/c1-9-4-5-14(11(6-9)8-13)10(2)7-12(15)16-3/h9-11H,4-8,13H2,1-3H3
InChIKeyGQCQVJIJHJYDCS-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-1-propan-2-ylpiperidin-2-yl)methanamine
CID 103440582
2-[2-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2-methylpropyl)propanamide
CID 103441911
methyl 3-(2-methylpiperidin-1-yl)butanoate
CID 43537243
[4-methyl-1-(3-methylbutan-2-yl)piperidin-2-yl]methanamine
CID 103440507
methyl 3-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 43537409
2-[2-(aminomethyl)-4-methylpiperidin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 103441880
2-(aminomethyl)-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 103441340
(1-but-3-en-2-yl-4-methylpiperidin-2-yl)methanamine
CID 103442149
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylpentan-1-one
CID 103440808
[1-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpiperidin-2-yl]methanamine
CID 103440659
(2R)-2-amino-1-[2-(aminomethyl)-4-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130743724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate (CID 103441682) is methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate is COC(=O)CC(C)N1CCC(C)CC1CN.
What is the InChIKey of methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate?
The InChIKey is GQCQVJIJHJYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9-4-5-14(11(6-9)8-13)10(2)7-12(15)16-3/h9-11H,4-8,13H2,1-3H3.
What are the key properties of methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate?
methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate has a molecular weight of 228.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-4-methylpiperidin-1-yl]butanoate is sourced from PubChem (CID 103441682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).