tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate

C14H24N2O2 — CID 79699956

IUPACtert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
SMILESC#CCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-5-8-15-11-12-6-9-16(10-7-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3
InChIKeyCRKURJWZSJEAGB-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate (PubChem CID 79699956) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
PubChem CID79699956
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
SMILESC#CCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24N2O2/c1-5-8-15-11-12-6-9-16(10-7-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3
InChIKeyCRKURJWZSJEAGB-UHFFFAOYSA-N
XLogP1.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]piperidine-1-carboxylate
CID 103730102
tert-butyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79697736
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate (CID 79699956) is tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate is C#CCNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate?
The InChIKey is CRKURJWZSJEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-5-8-15-11-12-6-9-16(10-7-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3.
What are the key properties of tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 79699956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).