tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate

C17H32N2O2 — CID 104582153

IUPACtert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
SMILESC=CCCC(C)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2/c1-6-7-9-14(2)18-12-15-10-8-11-19(13-15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3
InChIKeyABAKYXWIWYCHLL-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 104582153) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID104582153
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nametert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
SMILESC=CCCC(C)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2/c1-6-7-9-14(2)18-12-15-10-8-11-19(13-15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3
InChIKeyABAKYXWIWYCHLL-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1-aminopropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246551
tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103700546
tert-butyl 3-[(4-methylsulfinylbutan-2-ylamino)methyl]piperidine-1-carboxylate
CID 103766113
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 3-[(5-methylhexan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538164
tert-butyl 2-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246799
tert-butyl 3-[2-(5,5-dimethylhexan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 114279953
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[2-(pentan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103782880
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate (CID 104582153) is tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate is C=CCCC(C)NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ABAKYXWIWYCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-7-9-14(2)18-12-15-10-8-11-19(13-15)16(20)21-17(3,4)5/h6,14-15,18H,1,7-13H2,2-5H3.
What are the key properties of tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 3.58, 6 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-en-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 104582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).