tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate

C10H16N2O2 — CID 130472353

IUPACtert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
SMILESC=NC#CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12(5)8-6-7-11-4/h4,8H2,1-3,5H3
InChIKeyFULBMEYIEZQLLD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.51
Rot. Bonds1

About tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate

tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate (PubChem CID 130472353) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
PubChem CID130472353
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
SMILESC=NC#CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12(5)8-6-7-11-4/h4,8H2,1-3,5H3
InChIKeyFULBMEYIEZQLLD-UHFFFAOYSA-N
XLogP1.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-hydroxyiminoethyl)-N-methylcarbamate
CID 163398675
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
magnesium;tert-butyl N-ethyl-N-methylcarbamate;bromide
CID 166521471
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
potassium 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140930688
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
CID 130561064
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate (CID 130472353) is tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate is C=NC#CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate?
The InChIKey is FULBMEYIEZQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12(5)8-6-7-11-4/h4,8H2,1-3,5H3.
What are the key properties of tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate?
tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate has a molecular weight of 196.25 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate is sourced from PubChem (CID 130472353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).