ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

C14H22N2O2 — CID 14730322

IUPACethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C#CCN1CCCC1
InChIInChI=1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m1/s1
InChIKeyFLPGAXDSEYDOAA-CYBMUJFWSA-N
MW250.34 g/mol
LogP1.71
Rot. Bonds2

About ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 14730322) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID14730322
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C#CCN1CCCC1
InChIInChI=1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m1/s1
InChIKeyFLPGAXDSEYDOAA-CYBMUJFWSA-N
XLogP1.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.71
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

(R)-t-butyl 2-[3-(1-pyrrolidinyl)-1-propynyl]-1-pyrrolidinecarboxylate
CID 9860463
tert-butyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730285
methyl (2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730316
methyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730317
ethyl (2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730321
ethyl N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)carbamate
CID 15065513
Tert-butyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730284
tert-butyl (2S)-2-[4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]buta-1,3-diynyl]pyrrolidine-1-carboxylate
CID 46218440
Mhaoelcepycpgb-uhfffaoysa-
CID 21600116
Methyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730318
Ethyl 2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 14730323
butyl (2R)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
CID 54315017

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate (CID 14730322) is ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@H]1C#CCN1CCCC1.
What is the InChIKey of ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is FLPGAXDSEYDOAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate?
ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14730322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).