6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid

C16H15NO6 — CID 59356746

IUPAC6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)O)o2)cc1
InChIInChI=1S/C16H15NO6/c1-9(10-3-5-12(22-2)6-4-10)17-15(19)13-7-11(18)8-14(23-13)16(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)/t9-/m1/s1
InChIKeyJNDOEJNNQWXCFR-SECBINFHSA-N
MW317.30 g/mol
LogP1.84
Rot. Bonds5

About 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid

6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid (PubChem CID 59356746) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid
PubChem CID59356746
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)O)o2)cc1
InChIInChI=1S/C16H15NO6/c1-9(10-3-5-12(22-2)6-4-10)17-15(19)13-7-11(18)8-14(23-13)16(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)/t9-/m1/s1
InChIKeyJNDOEJNNQWXCFR-SECBINFHSA-N
XLogP1.84
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-6-[[(1R)-1-phenylethyl]carbamoyl]pyran-2-carboxylic acid
CID 59356740
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 39358745
5-chloro-N-[1-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 113221625
N-[(1S)-1-(4-methoxyphenyl)ethyl]-7-methyl-1-benzofuran-2-carboxamide
CID 100795374
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
5-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103258552
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
5-[(2-methoxyphenoxy)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 35529733
5-[(2-methoxyphenoxy)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 35529730
7-methoxy-N-[1-(4-methylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 53281692

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid (CID 59356746) is 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid is COc1ccc([C@@H](C)NC(=O)c2cc(=O)cc(C(=O)O)o2)cc1.
What is the InChIKey of 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is JNDOEJNNQWXCFR-SECBINFHSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9(10-3-5-12(22-2)6-4-10)17-15(19)13-7-11(18)8-14(23-13)16(20)21/h3-9H,1-2H3,(H,17,19)(H,20,21)/t9-/m1/s1.
What are the key properties of 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid?
6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 59356746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).