3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid

C10H12ClNO4 — CID 110836895

IUPAC3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccc(Cl)o1
InChIInChI=1S/C10H12ClNO4/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyUVNNXMKGVWREAE-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.87
Rot. Bonds4

About 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid

3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid (PubChem CID 110836895) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
PubChem CID110836895
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1ccc(Cl)o1
InChIInChI=1S/C10H12ClNO4/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyUVNNXMKGVWREAE-UHFFFAOYSA-N
XLogP1.87
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chlorofuran-2-carbonyl)-methylamino]acetic acid
CID 28790003
3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836862
3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
5-chloro-N-[1-(4-hydroxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 54913499
N-[(1Z)-1-amino-1-hydroxyiminopropan-2-yl]-5-chloro-N-methylfuran-2-carboxamide
CID 106689304
5-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 113219634
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
5-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 54913059
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81065294
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65493090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid (CID 110836895) is 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid is CC(CC(=O)O)N(C)C(=O)c1ccc(Cl)o1.
What is the InChIKey of 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is UVNNXMKGVWREAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-6(5-9(13)14)12(2)10(15)7-3-4-8(11)16-7/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid has a molecular weight of 245.66 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 110836895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).