2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

C14H17N3O3 — CID 116691253

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(C)C1CCN(c2nc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C14H17N3O3/c1-16(2)10-5-6-17(8-10)14-15-11-4-3-9(13(18)19)7-12(11)20-14/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyOJGSPAYRTLIGAE-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.67
Rot. Bonds3

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691253) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691253
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCN(C)C1CCN(c2nc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C14H17N3O3/c1-16(2)10-5-6-17(8-10)14-15-11-4-3-9(13(18)19)7-12(11)20-14/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyOJGSPAYRTLIGAE-UHFFFAOYSA-N
XLogP1.67
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690887
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 22282885
2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156
2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
CID 166312943
2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690588
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-benzoxazol-6-amine
CID 79893232
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 116691253) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is CN(C)C1CCN(c2nc3ccc(C(=O)O)cc3o2)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is OJGSPAYRTLIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16(2)10-5-6-17(8-10)14-15-11-4-3-9(13(18)19)7-12(11)20-14/h3-4,7,10H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).