3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid

C11H14ClNO4 — CID 110836863

IUPAC3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCN(C(=O)c1occc1Cl)C(C)(C)CC(=O)O
InChIInChI=1S/C11H14ClNO4/c1-11(2,6-8(14)15)13(3)10(16)9-7(12)4-5-17-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyLSBAYWZDOCDVIO-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.26
Rot. Bonds4

About 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid

3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid (PubChem CID 110836863) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid
PubChem CID110836863
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid
SMILESCN(C(=O)c1occc1Cl)C(C)(C)CC(=O)O
InChIInChI=1S/C11H14ClNO4/c1-11(2,6-8(14)15)13(3)10(16)9-7(12)4-5-17-9/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyLSBAYWZDOCDVIO-UHFFFAOYSA-N
XLogP2.26
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836862
3-methyl-3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836401
3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110836473
N-(1-amino-2-methylpropan-2-yl)-3-chlorofuran-2-carboxamide
CID 110834006
3-methyl-3-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 110835054
3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 110834679
3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836058
3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
CID 117042364
2-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylfuran-3-carboxamide
CID 106854337
3-chloro-N-(2-chloroprop-2-enyl)furan-2-carboxamide
CID 130636689
3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 63964404
3-chloro-2-prop-1-en-2-ylfuran
CID 139986372

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid (CID 110836863) is 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid is CN(C(=O)c1occc1Cl)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid?
The InChIKey is LSBAYWZDOCDVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-11(2,6-8(14)15)13(3)10(16)9-7(12)4-5-17-9/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid?
3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid has a molecular weight of 259.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 110836863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).