1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate

C20H31N3O4 — CID 71060655

IUPAC1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(CN)c2cccnc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O4/c1-5-26-17(24)20(16(12-21)15-8-6-10-22-13-15)9-7-11-23(14-20)18(25)27-19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14,21H2,1-4H3
InChIKeyHJEQLWGONMVNJJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.70
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate (PubChem CID 71060655) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate
PubChem CID71060655
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(CN)c2cccnc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O4/c1-5-26-17(24)20(16(12-21)15-8-6-10-22-13-15)9-7-11-23(14-20)18(25)27-19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14,21H2,1-4H3
InChIKeyHJEQLWGONMVNJJ-UHFFFAOYSA-N
XLogP2.70
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
CID 71060376
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CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl 3-amino-3-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 83694151
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl 3-methyl-3-(pyridin-3-ylmethoxy)pyrrolidine-1-carboxylate
CID 83207669
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate (CID 71060655) is 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1(C(CN)c2cccnc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate?
The InChIKey is HJEQLWGONMVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-26-17(24)20(16(12-21)15-8-6-10-22-13-15)9-7-11-23(14-20)18(25)27-19(2,3)4/h6,8,10,13,16H,5,7,9,11-12,14,21H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 71060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).