ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate

C14H29N3O2 — CID 123231259

IUPACethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)(CN)CN)CC1
InChIInChI=1S/C14H29N3O2/c1-3-19-13(18)12-4-7-17(8-5-12)9-6-14(2,10-15)11-16/h12H,3-11,15-16H2,1-2H3
InChIKeyXCTPLCDAMXKDSS-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.58
Rot. Bonds7

About ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate

ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate (PubChem CID 123231259) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
PubChem CID123231259
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nameethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)(CN)CN)CC1
InChIInChI=1S/C14H29N3O2/c1-3-19-13(18)12-4-7-17(8-5-12)9-6-14(2,10-15)11-16/h12H,3-11,15-16H2,1-2H3
InChIKeyXCTPLCDAMXKDSS-UHFFFAOYSA-N
XLogP0.58
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
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ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
CID 115518003
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-[2-(ethylamino)ethyl]piperidine-4-carboxylate
CID 61386620
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate (CID 123231259) is ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(C)(CN)CN)CC1.
What is the InChIKey of ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate?
The InChIKey is XCTPLCDAMXKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-3-19-13(18)12-4-7-17(8-5-12)9-6-14(2,10-15)11-16/h12H,3-11,15-16H2,1-2H3.
What are the key properties of ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate?
ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate is sourced from PubChem (CID 123231259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).