tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate

C10H14N2O2 — CID 130483940

IUPACtert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3
InChIKeyGNHXVPHNBMHLLO-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate

tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate (PubChem CID 130483940) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
PubChem CID130483940
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
SMILESC#CCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3
InChIKeyGNHXVPHNBMHLLO-UHFFFAOYSA-N
XLogP1.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
tert-butyl N-(cyanomethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184665
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
CID 165468013
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
CID 102176875
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate (CID 130483940) is tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate is C#CCN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
The InChIKey is GNHXVPHNBMHLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h1H,7-8H2,2-4H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate?
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate has a molecular weight of 194.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 130483940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).