1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H16BrN3O4 — CID 122090195

IUPAC1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc2cc(Br)cc(NC(=O)N3CCC(C)(C(=O)O)C3)c2o1
InChIInChI=1S/C15H16BrN3O4/c1-8-17-10-5-9(16)6-11(12(10)23-8)18-14(22)19-4-3-15(2,7-19)13(20)21/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyUPOIWJLMTVWELH-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.23
Rot. Bonds2

About 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122090195) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122090195
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc2cc(Br)cc(NC(=O)N3CCC(C)(C(=O)O)C3)c2o1
InChIInChI=1S/C15H16BrN3O4/c1-8-17-10-5-9(16)6-11(12(10)23-8)18-14(22)19-4-3-15(2,7-19)13(20)21/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyUPOIWJLMTVWELH-UHFFFAOYSA-N
XLogP3.23
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-chloroacetamide
CID 146094446
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
(3R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 99608759
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122092574
1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091939
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079827

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122090195) is 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nc2cc(Br)cc(NC(=O)N3CCC(C)(C(=O)O)C3)c2o1.
What is the InChIKey of 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UPOIWJLMTVWELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-8-17-10-5-9(16)6-11(12(10)23-8)18-14(22)19-4-3-15(2,7-19)13(20)21/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).