ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate

C12H20N2O2 — CID 15065512

IUPACethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
SMILESCCOC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C12H20N2O2/c1-3-16-12(15)13(2)8-4-5-9-14-10-6-7-11-14/h3,6-11H2,1-2H3
InChIKeyYMJHGJKFNKBATQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.17
Rot. Bonds3

About ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate

ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate (PubChem CID 15065512) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
PubChem CID15065512
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
SMILESCCOC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C12H20N2O2/c1-3-16-12(15)13(2)8-4-5-9-14-10-6-7-11-14/h3,6-11H2,1-2H3
InChIKeyYMJHGJKFNKBATQ-UHFFFAOYSA-N
XLogP1.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.17
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 ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The IUPAC name of ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate (CID 15065512) is ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate.
What is the SMILES notation for ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The canonical SMILES for ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate is CCOC(=O)N(C)CC#CCN1CCCC1.
What is the InChIKey of ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The InChIKey is YMJHGJKFNKBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-16-12(15)13(2)8-4-5-9-14-10-6-7-11-14/h3,6-11H2,1-2H3.
What are the key properties of ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate has a molecular weight of 224.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate is sourced from PubChem (CID 15065512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).