1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone

C14H18N2O3 — CID 154868078

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
SMILESO=C(CO[C@@H]1CCNC1)N1CCOc2ccccc21
InChIInChI=1S/C14H18N2O3/c17-14(10-19-11-5-6-15-9-11)16-7-8-18-13-4-2-1-3-12(13)16/h1-4,11,15H,5-10H2/t11-/m1/s1
InChIKeyQLWPCXJYRRFKPF-LLVKDONJSA-N
MW262.31 g/mol
LogP0.79
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone (PubChem CID 154868078) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
PubChem CID154868078
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
SMILESO=C(CO[C@@H]1CCNC1)N1CCOc2ccccc21
InChIInChI=1S/C14H18N2O3/c17-14(10-19-11-5-6-15-9-11)16-7-8-18-13-4-2-1-3-12(13)16/h1-4,11,15H,5-10H2/t11-/m1/s1
InChIKeyQLWPCXJYRRFKPF-LLVKDONJSA-N
XLogP0.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
CID 63005604
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70738140
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
1-pyrrolidin-1-yl-2-pyrrolidin-3-yloxyethanone
CID 62327566
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 130345290
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155911512

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone (CID 154868078) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone is O=C(CO[C@@H]1CCNC1)N1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone?
The InChIKey is QLWPCXJYRRFKPF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14(10-19-11-5-6-15-9-11)16-7-8-18-13-4-2-1-3-12(13)16/h1-4,11,15H,5-10H2/t11-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone has a molecular weight of 262.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone is sourced from PubChem (CID 154868078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).