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

C10H12ClNO4 — CID 110836862

IUPAC3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1occc1Cl
InChIInChI=1S/C10H12ClNO4/c1-6(5-8(13)14)12(2)10(15)9-7(11)3-4-16-9/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyMQTKDYDWJXGRCS-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.87
Rot. Bonds4

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

3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid (PubChem CID 110836862) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
PubChem CID110836862
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)C(=O)c1occc1Cl
InChIInChI=1S/C10H12ClNO4/c1-6(5-8(13)14)12(2)10(15)9-7(11)3-4-16-9/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyMQTKDYDWJXGRCS-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

3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
3-[(5-chlorofuran-2-carbonyl)-methylamino]butanoic acid
CID 110836895
3-[(3-chlorofuran-2-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110836863
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
3-[methyl-(4-methyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 110836444
(2S,3S)-2-[(3-chlorofuran-2-carbonyl)amino]-3-methylpentanoic acid
CID 110836847
3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836400
3-amino-N-methyl-N-propan-2-ylfuran-2-carboxamide
CID 130698298
3-[[(2-chlorofuran-3-carbonyl)amino]methyl]pentanoic acid
CID 106683561
N,3-dimethyl-N-[1-(4-methyl-2-pyridinyl)propan-2-yl]furan-2-carboxamide
CID 46997117
3-(N-methylanilino)butanoic acid
CID 72755664

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid (CID 110836862) is 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid is CC(CC(=O)O)N(C)C(=O)c1occc1Cl.
What is the InChIKey of 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
The InChIKey is MQTKDYDWJXGRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-6(5-8(13)14)12(2)10(15)9-7(11)3-4-16-9/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid?
3-[(3-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-[(3-chlorofuran-2-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 110836862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).