4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid

C16H21NO4 — CID 65067171

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
SMILESCC1(C)Cc2cccc(CN3CCOC(C(=O)O)C3)c2O1
InChIInChI=1S/C16H21NO4/c1-16(2)8-11-4-3-5-12(14(11)21-16)9-17-6-7-20-13(10-17)15(18)19/h3-5,13H,6-10H2,1-2H3,(H,18,19)
InChIKeyPVXQNWBKSVOKJG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.69
Rot. Bonds3

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid (PubChem CID 65067171) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
PubChem CID65067171
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
SMILESCC1(C)Cc2cccc(CN3CCOC(C(=O)O)C3)c2O1
InChIInChI=1S/C16H21NO4/c1-16(2)8-11-4-3-5-12(14(11)21-16)9-17-6-7-20-13(10-17)15(18)19/h3-5,13H,6-10H2,1-2H3,(H,18,19)
InChIKeyPVXQNWBKSVOKJG-UHFFFAOYSA-N
XLogP1.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
CID 166241559
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115299994
(2R)-4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(1,3-thiazol-2-yl)morpholine
CID 97158597
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
(3S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95720126
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 56895548
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpiperidin-4-amine
CID 79879219
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-amine
CID 64509514
(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
N-[[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 143736405
1-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]piperidin-4-yl]ethanamine
CID 64509728

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid (CID 65067171) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid is CC1(C)Cc2cccc(CN3CCOC(C(=O)O)C3)c2O1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid?
The InChIKey is PVXQNWBKSVOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)8-11-4-3-5-12(14(11)21-16)9-17-6-7-20-13(10-17)15(18)19/h3-5,13H,6-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 65067171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).