3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid

C9H13NO4 — CID 103238278

IUPAC3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(CO)NCc1ccoc1C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(5-11)10-4-7-2-3-14-8(7)9(12)13/h2-3,6,10-11H,4-5H2,1H3,(H,12,13)
InChIKeyMUOXQYJVBYZLFX-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds5

About 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid

3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103238278) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103238278
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(CO)NCc1ccoc1C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(5-11)10-4-7-2-3-14-8(7)9(12)13/h2-3,6,10-11H,4-5H2,1H3,(H,12,13)
InChIKeyMUOXQYJVBYZLFX-UHFFFAOYSA-N
XLogP0.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265840
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
methyl 3-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]furan-2-carboxylate
CID 103923910
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103238278) is 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid is CC(CO)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is MUOXQYJVBYZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(5-11)10-4-7-2-3-14-8(7)9(12)13/h2-3,6,10-11H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103238278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).