1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol

C29H54N4O5 — CID 159252689

IUPAC1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.OCC1CNCCC1N1CCCCC1
InChIInChI=1S/C18H32N2O4.C11H22N2O/c1-5-23-16(21)14-13-20(17(22)24-18(2,3)4)12-9-15(14)19-10-7-6-8-11-19;14-9-10-8-12-5-4-11(10)13-6-2-1-3-7-13/h14-15H,5-13H2,1-4H3;10-12,14H,1-9H2
InChIKeyKVMRETUIHUNRFK-UHFFFAOYSA-N
MW538.77 g/mol
LogP3.10
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol

1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol (PubChem CID 159252689) has the molecular formula C29H54N4O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
PubChem CID159252689
Molecular FormulaC29H54N4O5
Molecular Weight538.77 g/mol
Exact Mass538.41
IUPAC Name1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.OCC1CNCCC1N1CCCCC1
InChIInChI=1S/C18H32N2O4.C11H22N2O/c1-5-23-16(21)14-13-20(17(22)24-18(2,3)4)12-9-15(14)19-10-7-6-8-11-19;14-9-10-8-12-5-4-11(10)13-6-2-1-3-7-13/h14-15H,5-13H2,1-4H3;10-12,14H,1-9H2
InChIKeyKVMRETUIHUNRFK-UHFFFAOYSA-N
XLogP3.10
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.77
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-ethylpiperidine-1-carboxylate;2-[(3S)-1-[3-(hydroxymethyl)piperidin-4-yl]piperidin-3-yl]acetic acid
CID 157907406
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 158724419
3-(Methoxymethyl)-1-methylpiperidine;3-(methoxymethyl)piperidine;methyl 1-methylpiperidine-3-carboxylate;(1-methylpiperidin-3-yl)methanol
CID 159053945
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;methane;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 159679243
3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium
CID 160525106
Azanide;[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carbonylazanide;tris(rubidium(1+))
CID 160649069
tert-butyl 4-[(3S)-3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]-3-methylpiperidine-1-carboxylate;2-[(3S)-1-(3-methylpiperidin-4-yl)piperidin-3-yl]acetic acid
CID 161124273
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;methane;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 161609371
(3R,4S)-4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S,4R)-4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 176470208
Ethyl cis-1-boc-4-amino-piperidine-3-carboxylate
CID 176470366

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol (CID 159252689) is 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol is CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.OCC1CNCCC1N1CCCCC1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol?
The InChIKey is KVMRETUIHUNRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4.C11H22N2O/c1-5-23-16(21)14-13-20(17(22)24-18(2,3)4)12-9-15(14)19-10-7-6-8-11-19;14-9-10-8-12-5-4-11(10)13-6-2-1-3-7-13/h14-15H,5-13H2,1-4H3;10-12,14H,1-9H2.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol?
1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol has a molecular weight of 538.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol is sourced from PubChem (CID 159252689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).