[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate

C15H23N3O3 — CID 67734477

IUPAC[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C15H23N3O3/c1-2-16-15(20)21-13-7-12-18(14(13)19)11-6-5-10-17-8-3-4-9-17/h13H,2-4,7-12H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyBTHLMMDOEIHNSI-ZDUSSCGKSA-N
MW293.37 g/mol
LogP0.43
Rot. Bonds4

About [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate

[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate (PubChem CID 67734477) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
PubChem CID67734477
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C15H23N3O3/c1-2-16-15(20)21-13-7-12-18(14(13)19)11-6-5-10-17-8-3-4-9-17/h13H,2-4,7-12H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyBTHLMMDOEIHNSI-ZDUSSCGKSA-N
XLogP0.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate?
The IUPAC name of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate (CID 67734477) is [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate.
What is the SMILES notation for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate?
The canonical SMILES for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate?
The InChIKey is BTHLMMDOEIHNSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-16-15(20)21-13-7-12-18(14(13)19)11-6-5-10-17-8-3-4-9-17/h13H,2-4,7-12H2,1H3,(H,16,20)/t13-/m0/s1.
What are the key properties of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate?
[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate has a molecular weight of 293.37 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-ethylcarbamate is sourced from PubChem (CID 67734477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).