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

C16H21NO4 — CID 104768941

IUPAC4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC1CCOc2ccccc21)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-17(14-10-20-9-13(14)16(18)19)8-11-6-7-21-15-5-3-2-4-12(11)15/h2-5,11,13-14H,6-10H2,1H3,(H,18,19)
InChIKeyMGRHXLULXPNFGD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.58
Rot. Bonds4

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

4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid (PubChem CID 104768941) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
PubChem CID104768941
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
SMILESCN(CC1CCOc2ccccc21)C1COCC1C(=O)O
InChIInChI=1S/C16H21NO4/c1-17(14-10-20-9-13(14)16(18)19)8-11-6-7-21-15-5-3-2-4-12(11)15/h2-5,11,13-14H,6-10H2,1H3,(H,18,19)
InChIKeyMGRHXLULXPNFGD-UHFFFAOYSA-N
XLogP1.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.58
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
4-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]oxolane-3-carboxylic acid
CID 104524841
2-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclobutane-1-carboxylic acid
CID 104772491
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
2-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]propan-1-ol
CID 113451391
2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 104768917
1-(3,4-dihydro-2H-chromen-4-yl)-3-(dimethylamino)propan-2-one
CID 104769876
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
4-[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]oxolane-3-carboxylic acid
CID 107530385
4-[(2-bromophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237808

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid (CID 104768941) is 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid is CN(CC1CCOc2ccccc21)C1COCC1C(=O)O.
What is the InChIKey of 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid?
The InChIKey is MGRHXLULXPNFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(14-10-20-9-13(14)16(18)19)8-11-6-7-21-15-5-3-2-4-12(11)15/h2-5,11,13-14H,6-10H2,1H3,(H,18,19).
What are the key properties of 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid?
4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 104768941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).