3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid

C15H18N2O4 — CID 82057944

IUPAC3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CO2
InChIInChI=1S/C15H18N2O4/c18-14-10-21-13-4-3-11(15(19)20)9-12(13)17(14)8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8,10H2,(H,19,20)
InChIKeyHFMVKEFVGFLHRX-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.21
Rot. Bonds4

About 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid

3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid (PubChem CID 82057944) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
PubChem CID82057944
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CO2
InChIInChI=1S/C15H18N2O4/c18-14-10-21-13-4-3-11(15(19)20)9-12(13)17(14)8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8,10H2,(H,19,20)
InChIKeyHFMVKEFVGFLHRX-UHFFFAOYSA-N
XLogP1.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063603
6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421
2-oxo-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydroquinoline-6-carboxylic acid
CID 102711309
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42846833
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775007
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-[2-(4-aminopiperidin-1-yl)ethyl]-3-oxo-1,4-benzoxazine-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 66775058
N-[3-(azepan-1-yl)propyl]-2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3660976
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
CID 62269572

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid (CID 82057944) is 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(CCN1CCCC1)C(=O)CO2.
What is the InChIKey of 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is HFMVKEFVGFLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14-10-21-13-4-3-11(15(19)20)9-12(13)17(14)8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8,10H2,(H,19,20).
What are the key properties of 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid?
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 82057944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).