tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate

C20H36N4O5 — CID 166109885

IUPACtert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCNCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N4O5/c1-18(2,3)28-16(26)22-20(15(25)23-13-9-21-10-14-23)7-11-24(12-8-20)17(27)29-19(4,5)6/h21H,7-14H2,1-6H3,(H,22,26)
InChIKeyQNQBZELQLJEDKU-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate

tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 166109885) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
PubChem CID166109885
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Nametert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N2CCNCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N4O5/c1-18(2,3)28-16(26)22-20(15(25)23-13-9-21-10-14-23)7-11-24(12-8-20)17(27)29-19(4,5)6/h21H,7-14H2,1-6H3,(H,22,26)
InChIKeyQNQBZELQLJEDKU-UHFFFAOYSA-N
XLogP1.71
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate (CID 166109885) is tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)N2CCNCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is QNQBZELQLJEDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-18(2,3)28-16(26)22-20(15(25)23-13-9-21-10-14-23)7-11-24(12-8-20)17(27)29-19(4,5)6/h21H,7-14H2,1-6H3,(H,22,26).
What are the key properties of tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 166109885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).