tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate

C17H30N2O2 — CID 115654861

IUPACtert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate
SMILESC#CCC(CC)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O2/c1-6-9-15(7-2)18-12-14-10-8-11-19(13-14)16(20)21-17(3,4)5/h1,14-15,18H,7-13H2,2-5H3
InChIKeyRIUWPOVNVGKEBU-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 115654861) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID115654861
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nametert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate
SMILESC#CCC(CC)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N2O2/c1-6-9-15(7-2)18-12-14-10-8-11-19(13-14)16(20)21-17(3,4)5/h1,14-15,18H,7-13H2,2-5H3
InChIKeyRIUWPOVNVGKEBU-UHFFFAOYSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103700546
tert-butyl 3-[(1-aminopropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246551
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[(3-hydroxypentylamino)methyl]piperidine-1-carboxylate
CID 115703001
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 104582153
tert-butyl 3-[(4-methylsulfinylbutan-2-ylamino)methyl]piperidine-1-carboxylate
CID 103766113
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate (CID 115654861) is tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate is C#CCC(CC)NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is RIUWPOVNVGKEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-6-9-15(7-2)18-12-14-10-8-11-19(13-14)16(20)21-17(3,4)5/h1,14-15,18H,7-13H2,2-5H3.
What are the key properties of tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(hex-5-yn-3-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 115654861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).