1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid

C14H16N2O4 — CID 61159517

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H16N2O4/c17-13(16-7-3-5-10(16)14(18)19)12-8-15-9-4-1-2-6-11(9)20-12/h1-2,4,6,10,12,15H,3,5,7-8H2,(H,18,19)
InChIKeyHVZSIHLTMYAVEP-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.94
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61159517) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61159517
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CNc2ccccc2O1
InChIInChI=1S/C14H16N2O4/c17-13(16-7-3-5-10(16)14(18)19)12-8-15-9-4-1-2-6-11(9)20-12/h1-2,4,6,10,12,15H,3,5,7-8H2,(H,18,19)
InChIKeyHVZSIHLTMYAVEP-UHFFFAOYSA-N
XLogP0.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-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

(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid
CID 66264791
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43212175
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217725
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
1-(2,3-dihydro-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 80565592
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220579
3,4-dihydro-2H-1,4-benzoxazin-2-yl(1,4-oxazepan-4-yl)methanone
CID 62973281
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495465
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
N-(cyclobutylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43298737

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 61159517) is 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CNc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HVZSIHLTMYAVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13(16-7-3-5-10(16)14(18)19)12-8-15-9-4-1-2-6-11(9)20-12/h1-2,4,6,10,12,15H,3,5,7-8H2,(H,18,19).
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61159517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).