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

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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).