tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane

C43H84N8O7P2 — CID 159036237

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(P)CC2)CC1.PN1CCNCC1
InChIInChI=1S/C15H28N2O2.C14H28N3O2P.C10H17NO3.C4H11N2P/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-14(2,3)19-13(18)16-6-4-12(5-7-16)15-8-10-17(20)11-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-3-1-5-2-4-6/h13H,4-12H2,1-3H3;12H,4-11,20H2,1-3H3;4-7H2,1-3H3;5H,1-4,7H2
InChIKeyJVMJYZPFUAVVMC-UHFFFAOYSA-N
MW887.14 g/mol
LogP5.93
Rot. Bonds2

About tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane

tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane (PubChem CID 159036237) has the molecular formula C43H84N8O7P2 and a molecular weight of 887.14 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane
PubChem CID159036237
Molecular FormulaC43H84N8O7P2
Molecular Weight887.14 g/mol
Exact Mass886.59
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(P)CC2)CC1.PN1CCNCC1
InChIInChI=1S/C15H28N2O2.C14H28N3O2P.C10H17NO3.C4H11N2P/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-14(2,3)19-13(18)16-6-4-12(5-7-16)15-8-10-17(20)11-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-3-1-5-2-4-6/h13H,4-12H2,1-3H3;12H,4-11,20H2,1-3H3;4-7H2,1-3H3;5H,1-4,7H2
InChIKeyJVMJYZPFUAVVMC-UHFFFAOYSA-N
XLogP5.93
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.14
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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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
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
Tert-butyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-piperazin-1-ylethanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol
CID 159364933
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CID 159407197
Tert-butyl 4-deuterio-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;methane;piperidine
CID 159433598
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Tert-butyl 4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;2-(4-piperidin-4-ylpiperazin-1-yl)ethanol;2-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]ethanol
CID 159978876
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxylate;1-piperidin-4-yl-4-propan-2-ylpiperazine;1-propan-2-ylpiperazine
CID 160269702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane (CID 159036237) is tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane.
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(N2CCN(P)CC2)CC1.PN1CCNCC1.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane?
The InChIKey is JVMJYZPFUAVVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C14H28N3O2P.C10H17NO3.C4H11N2P/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-14(2,3)19-13(18)16-6-4-12(5-7-16)15-8-10-17(20)11-9-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-3-1-5-2-4-6/h13H,4-12H2,1-3H3;12H,4-11,20H2,1-3H3;4-7H2,1-3H3;5H,1-4,7H2.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane?
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane has a molecular weight of 887.14 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane is sourced from PubChem (CID 159036237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).