1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

C17H24N2O3 — CID 82340629

IUPAC1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(C(O)C3CCCN3)cc21
InChIInChI=1S/C17H24N2O3/c1-11(20)19-10-17(2,3)22-15-7-6-12(9-14(15)19)16(21)13-5-4-8-18-13/h6-7,9,13,16,18,21H,4-5,8,10H2,1-3H3
InChIKeyVIGXIUMMWWZWIO-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.00
Rot. Bonds2

About 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (PubChem CID 82340629) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
PubChem CID82340629
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(C(O)C3CCCN3)cc21
InChIInChI=1S/C17H24N2O3/c1-11(20)19-10-17(2,3)22-15-7-6-12(9-14(15)19)16(21)13-5-4-8-18-13/h6-7,9,13,16,18,21H,4-5,8,10H2,1-3H3
InChIKeyVIGXIUMMWWZWIO-UHFFFAOYSA-N
XLogP2.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone with MolForge

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Related Compounds

(4-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-piperidin-2-ylmethanol
CID 82340294
4-ethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82339741
piperidin-3-yl-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)methanol
CID 82340267
(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanol
CID 82340404
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
2,4-diethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-1,4-benzoxazin-3-one
CID 82339706
(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanol
CID 82341357
1-[5-[hydroxy(pyrrolidin-2-yl)methyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 82340909
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
(S)-(4-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 39238470
(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
ethane;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 142507494

Frequently Asked Questions

What is the IUPAC name of 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (CID 82340629) is 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CC(C)(C)Oc2ccc(C(O)C3CCCN3)cc21.
What is the InChIKey of 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is VIGXIUMMWWZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(20)19-10-17(2,3)22-15-7-6-12(9-14(15)19)16(21)13-5-4-8-18-13/h6-7,9,13,16,18,21H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 82340629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).