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

C16H27N3O4 — CID 136590338

IUPACtert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-14(2,3)22-12(20)18-16(11-17)7-9-19(10-8-16)13(21)23-15(4,5)6/h7-10H2,1-6H3,(H,18,20)
InChIKeyMZOLYLNUYSEHPA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.80
Rot. Bonds1

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

tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 136590338) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID136590338
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-14(2,3)22-12(20)18-16(11-17)7-9-19(10-8-16)13(21)23-15(4,5)6/h7-10H2,1-6H3,(H,18,20)
InChIKeyMZOLYLNUYSEHPA-UHFFFAOYSA-N
XLogP2.80
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
CID 70933972
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 166109885
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 4-cyano-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 57425738
tert-butyl 4-cyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 77230546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 136590338) is tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is MZOLYLNUYSEHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-14(2,3)22-12(20)18-16(11-17)7-9-19(10-8-16)13(21)23-15(4,5)6/h7-10H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 136590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).