2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid

C15H19N3O3 — CID 116691259

IUPAC2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(CCN1CCCC1)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H19N3O3/c1-17(8-9-18-6-2-3-7-18)15-16-12-5-4-11(14(19)20)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3,(H,19,20)
InChIKeyXNRBCSYYGRDGTQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.06
Rot. Bonds5

About 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691259) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691259
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(CCN1CCCC1)c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C15H19N3O3/c1-17(8-9-18-6-2-3-7-18)15-16-12-5-4-11(14(19)20)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3,(H,19,20)
InChIKeyXNRBCSYYGRDGTQ-UHFFFAOYSA-N
XLogP2.06
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690397
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690897
6-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-3-carboxylic acid
CID 63208877
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691534
[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
CID 69125018
2-[ethyl(2-methylbutyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691537
2-(2-pyrrolidin-1-ylethyl)benzotriazole-5-carboxylic acid
CID 83968734
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-[ethyl(piperidin-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690843
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116691259) is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid is CN(CCN1CCCC1)c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XNRBCSYYGRDGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-17(8-9-18-6-2-3-7-18)15-16-12-5-4-11(14(19)20)10-13(12)21-15/h4-5,10H,2-3,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).