4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid

C16H21NO4 — CID 104524841

IUPAC4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC1COc2ccccc2C1N(C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-7-21-14-6-4-3-5-11(14)15(10)17(2)13-9-20-8-12(13)16(18)19/h3-6,10,12-13,15H,7-9H2,1-2H3,(H,18,19)
InChIKeyMRJWUDXBYBNQOG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.79
Rot. Bonds3

About 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid

4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 104524841) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID104524841
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC1COc2ccccc2C1N(C)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-7-21-14-6-4-3-5-11(14)15(10)17(2)13-9-20-8-12(13)16(18)19/h3-6,10,12-13,15H,7-9H2,1-2H3,(H,18,19)
InChIKeyMRJWUDXBYBNQOG-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 79229653
2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 104524795
4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 104768941
N-methyl-N-(3-methyl-3,4-dihydro-2H-chromen-4-yl)azetidin-3-amine
CID 113422694
N-methyl-N-(3-methyl-3,4-dihydro-2H-chromen-4-yl)pyrrolidin-3-amine
CID 113422693
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[[4-(dimethylamino)benzoyl]-methylamino]oxolane-3-carboxylic acid
CID 66235943
2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104524844
4-[methyl-(2-methylcyclopentyl)amino]oxolane-3-carboxylic acid
CID 66267472
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid (CID 104524841) is 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid is CC1COc2ccccc2C1N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is MRJWUDXBYBNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-7-21-14-6-4-3-5-11(14)15(10)17(2)13-9-20-8-12(13)16(18)19/h3-6,10,12-13,15H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid?
4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 104524841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).