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

C11H17NO4 — CID 103253458

IUPAC2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCC(COC)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-8(7-15-2)12-6-10-9(11(13)14)4-5-16-10/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyWVCZDLWHFDMQJX-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.49
Rot. Bonds7

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

2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103253458) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103253458
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCC(COC)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-8(7-15-2)12-6-10-9(11(13)14)4-5-16-10/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyWVCZDLWHFDMQJX-UHFFFAOYSA-N
XLogP1.49
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
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-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
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-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid (CID 103253458) is 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid is CCC(COC)NCc1occc1C(=O)O.
What is the InChIKey of 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is WVCZDLWHFDMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-8(7-15-2)12-6-10-9(11(13)14)4-5-16-10/h4-5,8,12H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid?
2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxybutan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103253458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).