tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate

C12H20N2O2 — CID 162107456

IUPACtert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate
SMILESC#CCCN(C)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-7-8-9-14(6)10(2)13-11(15)16-12(3,4)5/h1H,8-9H2,2-6H3
InChIKeyGLBRTBRMLJFUQT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate

tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate (PubChem CID 162107456) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate
PubChem CID162107456
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate
SMILESC#CCCN(C)C(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-7-8-9-14(6)10(2)13-11(15)16-12(3,4)5/h1H,8-9H2,2-6H3
InChIKeyGLBRTBRMLJFUQT-UHFFFAOYSA-N
XLogP2.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]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-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl] cyclopropanecarboxylate
CID 91395086
tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
CID 11034862
tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11087426
tert-butyl N-[(Z)-pent-3-en-2-ylidene]carbamate
CID 90989590
2-methylhex-5-yn-2-yl 2-(dimethylamino)acetate
CID 170985245
N-but-3-ynyl-N-methylbenzamide
CID 10773933
tert-butyl oct-7-ynoate
CID 162776482
tert-butyl undec-10-ynoate
CID 134894992
tert-butyl 3-oxohept-6-ynoate
CID 121216833

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate?
The IUPAC name of tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate (CID 162107456) is tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate is C#CCCN(C)C(C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate?
The InChIKey is GLBRTBRMLJFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7-8-9-14(6)10(2)13-11(15)16-12(3,4)5/h1H,8-9H2,2-6H3.
What are the key properties of tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate?
tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate has a molecular weight of 224.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[but-3-ynyl(methyl)amino]ethylidene]carbamate is sourced from PubChem (CID 162107456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).