5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid

C12H17NO4 — CID 63317622

IUPAC5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2CCCCC2O)o1
InChIInChI=1S/C12H17NO4/c14-10-4-2-1-3-9(10)13-7-8-5-6-11(17-8)12(15)16/h5-6,9-10,13-14H,1-4,7H2,(H,15,16)
InChIKeyPDWFDXGVWNQYTM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.37
Rot. Bonds4

About 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 63317622) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
PubChem CID63317622
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2CCCCC2O)o1
InChIInChI=1S/C12H17NO4/c14-10-4-2-1-3-9(10)13-7-8-5-6-11(17-8)12(15)16/h5-6,9-10,13-14H,1-4,7H2,(H,15,16)
InChIKeyPDWFDXGVWNQYTM-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(oxan-3-ylamino)methyl]furan-2-carboxylic acid
CID 63359979
2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]cyclohexan-1-ol
CID 62365432
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
5-[[(2-hydroxycycloheptyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103262940
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
5-(aminomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]furan-2-carboxamide
CID 107222112
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
5-[(cyclohexylamino)methyl]furan-2-carboxamide
CID 115672619
5-[[[(2R)-piperidine-2-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 104914288
2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid
CID 110097453
2-[(4-ethylphenyl)methylamino]cyclohexan-1-ol
CID 60612614
2-[(4-methylphenyl)methylamino]cyclohexan-1-ol
CID 60714627

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid (CID 63317622) is 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNC2CCCCC2O)o1.
What is the InChIKey of 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is PDWFDXGVWNQYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10-4-2-1-3-9(10)13-7-8-5-6-11(17-8)12(15)16/h5-6,9-10,13-14H,1-4,7H2,(H,15,16).
What are the key properties of 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).