ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate

C16H22N2O4 — CID 2846590

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-20-16(19)18-7-5-13(6-8-18)17-10-12-3-4-14-15(9-12)22-11-21-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3
InChIKeyVPPNORPUXWXICZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.13
Rot. Bonds4

About ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate (PubChem CID 2846590) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
PubChem CID2846590
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O4/c1-2-20-16(19)18-7-5-13(6-8-18)17-10-12-3-4-14-15(9-12)22-11-21-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3
InChIKeyVPPNORPUXWXICZ-UHFFFAOYSA-N
XLogP2.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
CID 109022740
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidine-1-carboxamide
CID 43766812
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
[4-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 26361591
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-(1,3-benzodioxol-5-ylmethyl)-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 38268339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate (CID 2846590) is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is VPPNORPUXWXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-20-16(19)18-7-5-13(6-8-18)17-10-12-3-4-14-15(9-12)22-11-21-14/h3-4,9,13,17H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 2846590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).