ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate

C13H22N2O2 — CID 15065513

IUPACethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate
SMILESCCOC(=O)N(C)C(C)C#CCN1CCCC1
InChIInChI=1S/C13H22N2O2/c1-4-17-13(16)14(3)12(2)8-7-11-15-9-5-6-10-15/h12H,4-6,9-11H2,1-3H3
InChIKeyIXYXTXXZOXRCQY-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.56
Rot. Bonds3

About ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate

ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate (PubChem CID 15065513) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate
PubChem CID15065513
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate
SMILESCCOC(=O)N(C)C(C)C#CCN1CCCC1
InChIInChI=1S/C13H22N2O2/c1-4-17-13(16)14(3)12(2)8-7-11-15-9-5-6-10-15/h12H,4-6,9-11H2,1-3H3
InChIKeyIXYXTXXZOXRCQY-UHFFFAOYSA-N
XLogP1.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730288
ethyl (2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730321
ethyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
CID 15065512
methyl N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
CID 9815702
ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730322
methyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate
CID 15065510
3-(Dimethylamino) butyl pyrrolidine-1-carboxylate
CID 44589437
tert-butyl (2S)-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
CID 14730287
Carbamic acid, dimethyl-, 4-(1-pyrrolidinyl)-2-butynyl ester
CID 19843
ethyl (3R)-3-(dimethylamino)pyrrolidine-1-carboxylate
CID 101524393
ethyl (2R,5S)-2,5-dimethylpyrrolidine-1-carboxylate
CID 13414040
Mhaoelcepycpgb-uhfffaoysa-
CID 21600116

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate?
The IUPAC name of ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate (CID 15065513) is ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate.
What is the SMILES notation for ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate?
The canonical SMILES for ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate is CCOC(=O)N(C)C(C)C#CCN1CCCC1.
What is the InChIKey of ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate?
The InChIKey is IXYXTXXZOXRCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-17-13(16)14(3)12(2)8-7-11-15-9-5-6-10-15/h12H,4-6,9-11H2,1-3H3.
What are the key properties of ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate?
ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate has a molecular weight of 238.33 g/mol, XLogP of 1.56, 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-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate is sourced from PubChem (CID 15065513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).