tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate

C12H20N2O2 — CID 20792124

IUPACtert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate
SMILESC#CCNCC(C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h1,7,10,13H,2,8-9H2,3-5H3,(H,14,15)
InChIKeyYLYQTMYGYABJCO-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.29
Rot. Bonds5

About tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate

tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate (PubChem CID 20792124) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate
PubChem CID20792124
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate
SMILESC#CCNCC(C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h1,7,10,13H,2,8-9H2,3-5H3,(H,14,15)
InChIKeyYLYQTMYGYABJCO-UHFFFAOYSA-N
XLogP1.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate (CID 20792124) is tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate is C#CCNCC(C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate?
The InChIKey is YLYQTMYGYABJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-6-8-13-9-10(7-2)14-11(15)16-12(3,4)5/h1,7,10,13H,2,8-9H2,3-5H3,(H,14,15).
What are the key properties of tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate?
tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate has a molecular weight of 224.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(prop-2-ynylamino)but-3-en-2-yl]carbamate is sourced from PubChem (CID 20792124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).