3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid

C12H17NO4 — CID 103267206

IUPAC3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C)C(O)CC1NCc1ccoc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyNKLNPZDBLJNLJL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.23
Rot. Bonds4

About 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid

3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103267206) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid
PubChem CID103267206
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC1(C)C(O)CC1NCc1ccoc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyNKLNPZDBLJNLJL-UHFFFAOYSA-N
XLogP1.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103267220
3-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 113357530
3-[(2-cyclopropylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629076
4-fluoro-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzamide
CID 114629521
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(2-chloro-6-fluorophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 115976632
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
3-[[(1,1-dioxothian-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103251395
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
CID 103237829
3-[(4,5-dibromofuran-2-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629020

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid (CID 103267206) is 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid is CC1(C)C(O)CC1NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is NKLNPZDBLJNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid?
3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103267206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).