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

C13H22N2O2 — CID 43652133

IUPACtert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
SMILESC#CCNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O2/c1-5-8-14-11-6-9-15(10-7-11)12(16)17-13(2,3)4/h1,11,14H,6-10H2,2-4H3
InChIKeyMMQDTTIIJVUTCS-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.61
Rot. Bonds2

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

tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate (PubChem CID 43652133) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
PubChem CID43652133
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
SMILESC#CCNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22N2O2/c1-5-8-14-11-6-9-15(10-7-11)12(16)17-13(2,3)4/h1,11,14H,6-10H2,2-4H3
InChIKeyMMQDTTIIJVUTCS-UHFFFAOYSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.61
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 (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
cyclopropyl-[4-(prop-2-ynylamino)piperidin-1-yl]methanone
CID 63952287
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 4-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl 4-(4-methylpentylamino)piperidine-1-carboxylate
CID 61044256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate (CID 43652133) is tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate is C#CCNC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate?
The InChIKey is MMQDTTIIJVUTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-8-14-11-6-9-15(10-7-11)12(16)17-13(2,3)4/h1,11,14H,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate?
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.61, 2 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)piperidine-1-carboxylate is sourced from PubChem (CID 43652133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).