2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid

C12H19NO4 — CID 103243030

IUPAC2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCC(C)CC(CO)NCc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(2)5-9(7-14)13-6-11-10(12(15)16)3-4-17-11/h3-4,8-9,13-14H,5-7H2,1-2H3,(H,15,16)
InChIKeyWXCRVZDOGUATNQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.47
Rot. Bonds7

About 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid

2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103243030) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103243030
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCC(C)CC(CO)NCc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(2)5-9(7-14)13-6-11-10(12(15)16)3-4-17-11/h3-4,8-9,13-14H,5-7H2,1-2H3,(H,15,16)
InChIKeyWXCRVZDOGUATNQ-UHFFFAOYSA-N
XLogP1.47
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103251231
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103253458
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[2-(2-methylpropoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 103267603
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 103243030) is 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid is CC(C)CC(CO)NCc1occc1C(=O)O.
What is the InChIKey of 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is WXCRVZDOGUATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)5-9(7-14)13-6-11-10(12(15)16)3-4-17-11/h3-4,8-9,13-14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).