tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate

C17H33N3O2 — CID 107246835

IUPACtert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCC1CCNCC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-15(20)13-19-12-14-7-9-18-10-8-14/h14-15,18-19H,4-13H2,1-3H3
InChIKeyOSWSDCXRIXKSJX-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 107246835) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID107246835
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCC1CCNCC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-15(20)13-19-12-14-7-9-18-10-8-14/h14-15,18-19H,4-13H2,1-3H3
InChIKeyOSWSDCXRIXKSJX-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl 2-[(cyclohex-3-en-1-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633840
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-[(oxan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633797
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[(2-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106633895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate (CID 107246835) is tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCC1CCNCC1.
What is the InChIKey of tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is OSWSDCXRIXKSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-5-4-6-15(20)13-19-12-14-7-9-18-10-8-14/h14-15,18-19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107246835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).