tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate

C16H29N3O2 — CID 106634472

IUPACtert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C#N)CNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-15(2,3)21-14(20)19-9-7-6-8-13(19)10-18-12-16(4,5)11-17/h13,18H,6-10,12H2,1-5H3
InChIKeyLFALGANZZHJZHV-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 106634472) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID106634472
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C#N)CNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-15(2,3)21-14(20)19-9-7-6-8-13(19)10-18-12-16(4,5)11-17/h13,18H,6-10,12H2,1-5H3
InChIKeyLFALGANZZHJZHV-UHFFFAOYSA-N
XLogP2.92
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106275152
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(2-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106633895
tert-butyl 2-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106245978

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate (CID 106634472) is tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C#N)CNCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LFALGANZZHJZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-15(2,3)21-14(20)19-9-7-6-8-13(19)10-18-12-16(4,5)11-17/h13,18H,6-10,12H2,1-5H3.
What are the key properties of tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106634472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).