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

C14H18N2O3 — CID 107217725

IUPAC3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CNc2ccccc2O1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H18N2O3/c17-9-10-4-3-7-16(10)14(18)13-8-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,15,17H,3-4,7-9H2/t10-,13?/m1/s1
InChIKeyJGGOKUSIVBKBJW-VUUHIHSGSA-N
MW262.31 g/mol
LogP0.84
Rot. Bonds2

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

3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107217725) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107217725
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CNc2ccccc2O1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H18N2O3/c17-9-10-4-3-7-16(10)14(18)13-8-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,15,17H,3-4,7-9H2/t10-,13?/m1/s1
InChIKeyJGGOKUSIVBKBJW-VUUHIHSGSA-N
XLogP0.84
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61159517
1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)pyrrolidine-2-carboxamide
CID 43212175
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
(2S)-1-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylic acid
CID 66264791
[2-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 86817254
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 99634382
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-[(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
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107217725) is 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(C1CNc2ccccc2O1)N1CCC[C@@H]1CO.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JGGOKUSIVBKBJW-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-9-10-4-3-7-16(10)14(18)13-8-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10,13,15,17H,3-4,7-9H2/t10-,13?/m1/s1.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 262.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-2-yl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107217725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).