1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

C20H19N3O3 — CID 91646682

IUPAC1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESC#CCC(OC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccn1
InChIInChI=1S/C20H19N3O3/c1-2-7-18(17-9-4-6-11-22-17)26-20(25)15-12-19(24)23(13-15)14-16-8-3-5-10-21-16/h1,3-6,8-11,15,18H,7,12-14H2
InChIKeyGIBCABVFHVVLNW-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.13
Rot. Bonds6

About 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate

1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 91646682) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID91646682
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESC#CCC(OC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccn1
InChIInChI=1S/C20H19N3O3/c1-2-7-18(17-9-4-6-11-22-17)26-20(25)15-12-19(24)23(13-15)14-16-8-3-5-10-21-16/h1,3-6,8-11,15,18H,7,12-14H2
InChIKeyGIBCABVFHVVLNW-UHFFFAOYSA-N
XLogP2.13
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-pyridin-2-ylbut-3-ynyl] (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 99701955
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
[(2S)-oxan-2-yl]methyl (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 97084769
[4-(methoxycarbonylamino)phenyl] (3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 97062632
(5-chloro-2-methylphenyl) 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71987180
(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95532445
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 94081377
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 38484249
(3S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97202222

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate (CID 91646682) is 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is C#CCC(OC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccn1.
What is the InChIKey of 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is GIBCABVFHVVLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-7-18(17-9-4-6-11-22-17)26-20(25)15-12-19(24)23(13-15)14-16-8-3-5-10-21-16/h1,3-6,8-11,15,18H,7,12-14H2.
What are the key properties of 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate?
1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 91646682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).