tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate

C17H30N2O2 — CID 114415063

IUPACtert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
SMILESC#CC(C)NC(C)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O2/c1-7-13(2)18-14(3)12-15-10-8-9-11-19(15)16(20)21-17(4,5)6/h1,13-15,18H,8-12H2,2-6H3
InChIKeyFNOAUFRDTPYHLI-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate

tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate (PubChem CID 114415063) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
PubChem CID114415063
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nametert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
SMILESC#CC(C)NC(C)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O2/c1-7-13(2)18-14(3)12-15-10-8-9-11-19(15)16(20)21-17(4,5)6/h1,13-15,18H,8-12H2,2-6H3
InChIKeyFNOAUFRDTPYHLI-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.17
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 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
CID 103723958
tert-butyl 2-[2-(hex-1-yn-3-ylamino)propyl]pyrrolidine-1-carboxylate
CID 106226159
tert-butyl 2-[2-[1-(dimethylamino)propan-2-ylamino]propyl]piperidine-1-carboxylate
CID 103879002
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
CID 103724545
tert-butyl 2-[2-[(1-hydroxy-3-methoxypropan-2-yl)amino]propyl]piperidine-1-carboxylate
CID 106187174
tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-(4-methoxybutan-2-ylamino)propyl]pyrrolidine-1-carboxylate
CID 103723728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate (CID 114415063) is tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate is C#CC(C)NC(C)CC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate?
The InChIKey is FNOAUFRDTPYHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-7-13(2)18-14(3)12-15-10-8-9-11-19(15)16(20)21-17(4,5)6/h1,13-15,18H,8-12H2,2-6H3.
What are the key properties of tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 114415063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).