tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine

C40H76N6O5 — CID 158473776

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
SMILESC1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C15H28N2O2.C10H20N2.C10H17NO3.C5H11N/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1/h13H,4-12H2,1-3H3;10-11H,1-9H2;4-7H2,1-3H3;6H,1-5H2
InChIKeyHGRGVGLYLRQNQD-UHFFFAOYSA-N
MW721.08 g/mol
LogP6.44
Rot. Bonds2

About tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine

tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine (PubChem CID 158473776) has the molecular formula C40H76N6O5 and a molecular weight of 721.08 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
PubChem CID158473776
Molecular FormulaC40H76N6O5
Molecular Weight721.08 g/mol
Exact Mass720.59
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
SMILESC1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C15H28N2O2.C10H20N2.C10H17NO3.C5H11N/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1/h13H,4-12H2,1-3H3;10-11H,1-9H2;4-7H2,1-3H3;6H,1-5H2
InChIKeyHGRGVGLYLRQNQD-UHFFFAOYSA-N
XLogP6.44
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158002516
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
CID 158263445
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158536579
Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate;tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-propan-2-ylpiperidin-3-yl]carbamate;1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidin-4-amine;(3S)-1-propan-2-ylpiperidin-3-amine;(3R)-1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidine
CID 157300271
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
acetyl chloride;tert-butyl 4-[acetyl(ethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-ethyl-N-piperidin-4-ylacetamide;hydrochloride
CID 157697688
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane
CID 158113129
Tert-butyl 2-methylpiperidine-1-carboxylate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;methane;2-methylpiperidine;4-methylpiperidine
CID 158214541
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine (CID 158473776) is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine.
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine is C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine?
The InChIKey is HGRGVGLYLRQNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C10H20N2.C10H17NO3.C5H11N/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1/h13H,4-12H2,1-3H3;10-11H,1-9H2;4-7H2,1-3H3;6H,1-5H2.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine?
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine has a molecular weight of 721.08 g/mol, XLogP of 6.44, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine is sourced from PubChem (CID 158473776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).