3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C13H16N2O4 — CID 107220579

IUPAC3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1CNc2ccccc2O1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16N2O4/c16-9-6-15(7-10(9)17)13(18)12-5-14-8-3-1-2-4-11(8)19-12/h1-4,9-10,12,14,16-17H,5-7H2/t9-,10+,12?
InChIKeyUBJFCCRLXGXZMM-DHHPTOIESA-N
MW264.28 g/mol
LogP-0.58
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 107220579) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID107220579
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1CNc2ccccc2O1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H16N2O4/c16-9-6-15(7-10(9)17)13(18)12-5-14-8-3-1-2-4-11(8)19-12/h1-4,9-10,12,14,16-17H,5-7H2/t9-,10+,12?
InChIKeyUBJFCCRLXGXZMM-DHHPTOIESA-N
XLogP-0.58
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181648
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958563
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930918
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(2-methylmorpholin-4-yl)methanone
CID 24696205
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-ethyl-4-methylpiperazin-1-yl)methanone
CID 63633700
(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 7020375
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61159517
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392499
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43212175

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 107220579) is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(C1CNc2ccccc2O1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is UBJFCCRLXGXZMM-DHHPTOIESA-N. The full InChI is InChI=1S/C13H16N2O4/c16-9-6-15(7-10(9)17)13(18)12-5-14-8-3-1-2-4-11(8)19-12/h1-4,9-10,12,14,16-17H,5-7H2/t9-,10+,12?.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 264.28 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).