tert-butyl 2-(pent-3-ynylamino)propanoate

C12H21NO2 — CID 116643809

IUPACtert-butyl 2-(pent-3-ynylamino)propanoate
SMILESCC#CCCNC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9-13-10(2)11(14)15-12(3,4)5/h10,13H,8-9H2,1-5H3
InChIKeyORGXSXPIQQWLFY-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl 2-(pent-3-ynylamino)propanoate

tert-butyl 2-(pent-3-ynylamino)propanoate (PubChem CID 116643809) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 2-(pent-3-ynylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(pent-3-ynylamino)propanoate
PubChem CID116643809
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 2-(pent-3-ynylamino)propanoate
SMILESCC#CCCNC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9-13-10(2)11(14)15-12(3,4)5/h10,13H,8-9H2,1-5H3
InChIKeyORGXSXPIQQWLFY-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
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 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-(2-methylpropylamino)propanoate
CID 64688335
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597
tert-butyl 2-(2,2,3-trimethylbutylamino)propanoate
CID 102670947
methyl 2-(pent-3-ynylamino)butanoate
CID 116642807
tert-butyl 2-[[2-(methylamino)-2-oxoethyl]amino]propanoate
CID 64687542
tert-butyl N-[2-(pent-3-ynylamino)ethyl]carbamate
CID 116643280
tert-butyl 2-[(1-hydroxycycloheptyl)methylamino]propanoate
CID 66338142
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
methyl 3-(pent-3-ynylamino)butanoate
CID 116643964
tert-butyl 2-(2-methylpropanoylamino)propanoate
CID 76825480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pent-3-ynylamino)propanoate?
The IUPAC name of tert-butyl 2-(pent-3-ynylamino)propanoate (CID 116643809) is tert-butyl 2-(pent-3-ynylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(pent-3-ynylamino)propanoate?
The canonical SMILES for tert-butyl 2-(pent-3-ynylamino)propanoate is CC#CCCNC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(pent-3-ynylamino)propanoate?
The InChIKey is ORGXSXPIQQWLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-8-9-13-10(2)11(14)15-12(3,4)5/h10,13H,8-9H2,1-5H3.
What are the key properties of tert-butyl 2-(pent-3-ynylamino)propanoate?
tert-butyl 2-(pent-3-ynylamino)propanoate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pent-3-ynylamino)propanoate is sourced from PubChem (CID 116643809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).