methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate

C9H16N2O2 — CID 15065509

IUPACmethyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H16N2O2/c1-10(2)7-5-6-8-11(3)9(12)13-4/h7-8H2,1-4H3
InChIKeyVZFKXYQPESSVGC-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.25
Rot. Bonds2

About methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate

methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate (PubChem CID 15065509) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate
PubChem CID15065509
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC#CCN(C)C
InChIInChI=1S/C9H16N2O2/c1-10(2)7-5-6-8-11(3)9(12)13-4/h7-8H2,1-4H3
InChIKeyVZFKXYQPESSVGC-UHFFFAOYSA-N
XLogP0.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate (CID 15065509) is methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate is COC(=O)N(C)CC#CCN(C)C.
What is the InChIKey of methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate?
The InChIKey is VZFKXYQPESSVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10(2)7-5-6-8-11(3)9(12)13-4/h7-8H2,1-4H3.
What are the key properties of methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate?
methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate has a molecular weight of 184.24 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(dimethylamino)but-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 15065509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).