5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid

C16H16FNO6 — CID 129466504

IUPAC5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
SMILESCOc1cc(F)c([C@H](C)NC(=O)c2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C16H16FNO6/c1-8(9-6-13(22-2)14(23-3)7-10(9)17)18-15(19)11-4-5-12(24-11)16(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyKOTAJEJPTCLVQL-QMMMGPOBSA-N
MW337.30 g/mol
LogP2.63
Rot. Bonds6

About 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid

5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid (PubChem CID 129466504) has the molecular formula C16H16FNO6 and a molecular weight of 337.30 g/mol. Its IUPAC name is 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
PubChem CID129466504
Molecular FormulaC16H16FNO6
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
SMILESCOc1cc(F)c([C@H](C)NC(=O)c2ccc(C(=O)O)o2)cc1OC
InChIInChI=1S/C16H16FNO6/c1-8(9-6-13(22-2)14(23-3)7-10(9)17)18-15(19)11-4-5-12(24-11)16(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)/t8-/m0/s1
InChIKeyKOTAJEJPTCLVQL-QMMMGPOBSA-N
XLogP2.63
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 60794862
5-[[(1R)-1-(3,4-dimethylphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466583
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
2,2,3,3-tetrafluoro-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]propanamide
CID 122146702
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119324647
4-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]butanamide
CID 119324659
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119324657
3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002190
methyl N-[1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 102557200
methyl N-[1-[[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 99808014
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 51150401
(Z)-N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-methylpent-2-enamide
CID 95967414

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid (CID 129466504) is 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid is COc1cc(F)c([C@H](C)NC(=O)c2ccc(C(=O)O)o2)cc1OC.
What is the InChIKey of 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid?
The InChIKey is KOTAJEJPTCLVQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16FNO6/c1-8(9-6-13(22-2)14(23-3)7-10(9)17)18-15(19)11-4-5-12(24-11)16(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)/t8-/m0/s1.
What are the key properties of 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid?
5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 129466504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).