1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride

C16H21BrClN3O3 — CID 120943923

IUPAC1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrN3O3.ClH/c17-12-2-1-3-13(5-12)20-9-10(4-15(20)22)16(23)19-7-11-6-18-8-14(11)21;/h1-3,5,10-11,14,18,21H,4,6-9H2,(H,19,23);1H
InChIKeyAHEMZMOQIIEASS-UHFFFAOYSA-N
MW418.72 g/mol
LogP0.92
Rot. Bonds4

About 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride

1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120943923) has the molecular formula C16H21BrClN3O3 and a molecular weight of 418.72 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120943923
Molecular FormulaC16H21BrClN3O3
Molecular Weight418.72 g/mol
Exact Mass417.05
IUPAC Name1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrN3O3.ClH/c17-12-2-1-3-13(5-12)20-9-10(4-15(20)22)16(23)19-7-11-6-18-8-14(11)21;/h1-3,5,10-11,14,18,21H,4,6-9H2,(H,19,23);1H
InChIKeyAHEMZMOQIIEASS-UHFFFAOYSA-N
XLogP0.92
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943924
1-(3,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943708
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 120948417
1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51125694
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120947786
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
1-(3-bromophenyl)-5-oxo-N-piperidin-3-ylpyrrolidine-3-carboxamide
CID 119428264
1-(2-ethoxyphenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120943263

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120943923) is 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is AHEMZMOQIIEASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3.ClH/c17-12-2-1-3-13(5-12)20-9-10(4-15(20)22)16(23)19-7-11-6-18-8-14(11)21;/h1-3,5,10-11,14,18,21H,4,6-9H2,(H,19,23);1H.
What are the key properties of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 418.72 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).