(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

C15H15ClN2O4 — CID 7320147

IUPAC(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C([O-])C[C@@H]([NH2+]Cc1ccco1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c16-10-3-5-11(6-4-10)18-15(21)13(8-14(19)20)17-9-12-2-1-7-22-12/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyYJZZEUFDIYMTON-CYBMUJFWSA-N
MW322.75 g/mol
LogP0.14
Rot. Bonds7

About (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate

(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (PubChem CID 7320147) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
PubChem CID7320147
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
SMILESO=C([O-])C[C@@H]([NH2+]Cc1ccco1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c16-10-3-5-11(6-4-10)18-15(21)13(8-14(19)20)17-9-12-2-1-7-22-12/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyYJZZEUFDIYMTON-CYBMUJFWSA-N
XLogP0.14
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate with MolForge

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Related Compounds

4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 4918988
(3R)-3-(furan-2-ylmethylazaniumyl)-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7439600
(3R)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6963885
(3S)-4-(2-bromoanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7439560
(3S)-3-(furan-2-ylmethylazaniumyl)-4-(N-methylanilino)-4-oxobutanoate
CID 7460513
(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-(furan-2-ylmethyl)azanium
CID 7986750
4-(1,3-benzodioxol-5-ylamino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 6914905
furan-2-ylmethyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 9466817
1-(4-chlorophenyl)-3-[1-(furan-2-yl)propan-2-yl]urea
CID 47171952
(2R)-4-(2-ethyl-6-methylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 2140680

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The IUPAC name of (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate (CID 7320147) is (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is O=C([O-])C[C@@H]([NH2+]Cc1ccco1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
The InChIKey is YJZZEUFDIYMTON-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c16-10-3-5-11(6-4-10)18-15(21)13(8-14(19)20)17-9-12-2-1-7-22-12/h1-7,13,17H,8-9H2,(H,18,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate?
(3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate has a molecular weight of 322.75 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloroanilino)-3-(furan-2-ylmethylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7320147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).