tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride

C25H47ClN2O4 — CID 163426470

IUPACtert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride
SMILESCCCC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCCC(=O)CC1CCNCC1.Cl
InChIInChI=1S/C15H27NO3.C10H19NO.ClH/c1-5-6-13(17)11-12-7-9-16(10-8-12)14(18)19-15(2,3)4;1-2-3-10(12)8-9-4-6-11-7-5-9;/h12H,5-11H2,1-4H3;9,11H,2-8H2,1H3;1H
InChIKeyAFYHVOZGWHRRAF-UHFFFAOYSA-N
MW475.11 g/mol
LogP5.56
Rot. Bonds8

About tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride

tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride (PubChem CID 163426470) has the molecular formula C25H47ClN2O4 and a molecular weight of 475.11 g/mol. Its IUPAC name is tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride
PubChem CID163426470
Molecular FormulaC25H47ClN2O4
Molecular Weight475.11 g/mol
Exact Mass474.32
IUPAC Nametert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride
SMILESCCCC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCCC(=O)CC1CCNCC1.Cl
InChIInChI=1S/C15H27NO3.C10H19NO.ClH/c1-5-6-13(17)11-12-7-9-16(10-8-12)14(18)19-15(2,3)4;1-2-3-10(12)8-9-4-6-11-7-5-9;/h12H,5-11H2,1-4H3;9,11H,2-8H2,1H3;1H
InChIKeyAFYHVOZGWHRRAF-UHFFFAOYSA-N
XLogP5.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.11
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
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CID 66960433
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
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CID 71635409
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CID 67744598
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
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CID 107241625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride?
The IUPAC name of tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride (CID 163426470) is tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride?
The canonical SMILES for tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride is CCCC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CCCC(=O)CC1CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride?
The InChIKey is AFYHVOZGWHRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3.C10H19NO.ClH/c1-5-6-13(17)11-12-7-9-16(10-8-12)14(18)19-15(2,3)4;1-2-3-10(12)8-9-4-6-11-7-5-9;/h12H,5-11H2,1-4H3;9,11H,2-8H2,1H3;1H.
What are the key properties of tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride?
tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride has a molecular weight of 475.11 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride is sourced from PubChem (CID 163426470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).