1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide

C14H13BrN2O2 — CID 46581216

IUPAC1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C14H13BrN2O2/c1-2-6-16-14(19)10-7-13(18)17(9-10)12-5-3-4-11(15)8-12/h1,3-5,8,10H,6-7,9H2,(H,16,19)
InChIKeyJPLOBILSDRIRSE-UHFFFAOYSA-N
MW321.17 g/mol
LogP1.55
Rot. Bonds3

About 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide

1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 46581216) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID46581216
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C14H13BrN2O2/c1-2-6-16-14(19)10-7-13(18)17(9-10)12-5-3-4-11(15)8-12/h1,3-5,8,10H,6-7,9H2,(H,16,19)
InChIKeyJPLOBILSDRIRSE-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943924
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120943923
1-(3-bromophenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113190290
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119608316
(3R)-1-(3-acetamidophenyl)-N-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727158

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide (CID 46581216) is 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide is C#CCNC(=O)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is JPLOBILSDRIRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-2-6-16-14(19)10-7-13(18)17(9-10)12-5-3-4-11(15)8-12/h1,3-5,8,10H,6-7,9H2,(H,16,19).
What are the key properties of 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide?
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 321.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46581216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).