6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one

C14H18N2O3 — CID 82216259

IUPAC6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)CN3CCCC3)cc2N1
InChIInChI=1S/C14H18N2O3/c17-12(8-16-5-1-2-6-16)10-3-4-13-11(7-10)15-14(18)9-19-13/h3-4,7,12,17H,1-2,5-6,8-9H2,(H,15,18)
InChIKeyMBSAMRCSQCWVEG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.15
Rot. Bonds3

About 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one

6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82216259) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
PubChem CID82216259
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(O)CN3CCCC3)cc2N1
InChIInChI=1S/C14H18N2O3/c17-12(8-16-5-1-2-6-16)10-3-4-13-11(7-10)15-14(18)9-19-13/h3-4,7,12,17H,1-2,5-6,8-9H2,(H,15,18)
InChIKeyMBSAMRCSQCWVEG-UHFFFAOYSA-N
XLogP1.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-hydroxy-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216271
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[2-[ethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 82216264
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-[(5-bromothiophen-3-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 107964195
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one (CID 82216259) is 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(O)CN3CCCC3)cc2N1.
What is the InChIKey of 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is MBSAMRCSQCWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-12(8-16-5-1-2-6-16)10-3-4-13-11(7-10)15-14(18)9-19-13/h3-4,7,12,17H,1-2,5-6,8-9H2,(H,15,18).
What are the key properties of 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).