tert-butyl N-amino-N-but-2-ynylcarbamate

C9H16N2O2 — CID 91623321

IUPACtert-butyl N-amino-N-but-2-ynylcarbamate
SMILESCC#CCN(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h7,10H2,1-4H3
InChIKeyOQHQTSPETPKZQW-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl N-amino-N-but-2-ynylcarbamate

tert-butyl N-amino-N-but-2-ynylcarbamate (PubChem CID 91623321) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-amino-N-but-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-but-2-ynylcarbamate
PubChem CID91623321
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-amino-N-but-2-ynylcarbamate
SMILESCC#CCN(N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h7,10H2,1-4H3
InChIKeyOQHQTSPETPKZQW-UHFFFAOYSA-N
XLogP1.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
CID 177412109
tert-butyl N-amino-N-(2-amino-2-oxoethyl)carbamate
CID 46900001
tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 134939991
tert-butyl N-methyl-N-prop-1-ynylcarbamate
CID 141180381
tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
CID 131234947
tert-butyl N-amino-N-(3,3-dichloroprop-2-enyl)carbamate
CID 87494656
tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate
CID 129187838
tert-butyl N-amino-N-[(4-hydroxyphenyl)methyl]carbamate
CID 151301292
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
CID 130472353
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-amino-N-[(3,4-dimethylphenyl)methyl]carbamate
CID 142774143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-but-2-ynylcarbamate?
The IUPAC name of tert-butyl N-amino-N-but-2-ynylcarbamate (CID 91623321) is tert-butyl N-amino-N-but-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-amino-N-but-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-amino-N-but-2-ynylcarbamate is CC#CCN(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-amino-N-but-2-ynylcarbamate?
The InChIKey is OQHQTSPETPKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-6-7-11(10)8(12)13-9(2,3)4/h7,10H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-but-2-ynylcarbamate?
tert-butyl N-amino-N-but-2-ynylcarbamate has a molecular weight of 184.24 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-but-2-ynylcarbamate is sourced from PubChem (CID 91623321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).