1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C22H21BrClN3O4 — CID 123971615

IUPAC1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C2CN=CO2)cc1)C1CC(O)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C22H21BrClN3O4/c23-18-7-15(24)5-6-17(18)22(30)27-11-16(28)8-19(27)21(29)26-9-13-1-3-14(4-2-13)20-10-25-12-31-20/h1-7,12,16,19-20,28H,8-11H2,(H,26,29)
InChIKeyJNHSQVOEAQHYDN-UHFFFAOYSA-N
MW506.78 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 123971615) has the molecular formula C22H21BrClN3O4 and a molecular weight of 506.78 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID123971615
Molecular FormulaC22H21BrClN3O4
Molecular Weight506.78 g/mol
Exact Mass505.04
IUPAC Name1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C2CN=CO2)cc1)C1CC(O)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C22H21BrClN3O4/c23-18-7-15(24)5-6-17(18)22(30)27-11-16(28)8-19(27)21(29)26-9-13-1-3-14(4-2-13)20-10-25-12-31-20/h1-7,12,16,19-20,28H,8-11H2,(H,26,29)
InChIKeyJNHSQVOEAQHYDN-UHFFFAOYSA-N
XLogP3.09
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 71608949
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 72734417
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[3-[3-(hydroxymethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123372926
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-[3-(hydroxymethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 123563649
(2S,4R)-1-[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146358282
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-[2-(oxolan-3-yloxy)acetyl]pyrrolidine-2-carboxamide
CID 146358146
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103840455
1-(3-amino-4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 123825810

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 123971615) is 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(C2CN=CO2)cc1)C1CC(O)CN1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JNHSQVOEAQHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN3O4/c23-18-7-15(24)5-6-17(18)22(30)27-11-16(28)8-19(27)21(29)26-9-13-1-3-14(4-2-13)20-10-25-12-31-20/h1-7,12,16,19-20,28H,8-11H2,(H,26,29).
What are the key properties of 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 506.78 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorobenzoyl)-N-[[4-(4,5-dihydro-1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 123971615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).