methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate

C13H18ClNO3 — CID 116502045

IUPACmethyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
SMILESCOCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-9(8-17-2)12(13(16)18-3)15-11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVHYUUQHHHIONNI-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate

methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate (PubChem CID 116502045) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
PubChem CID116502045
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
SMILESCOCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-9(8-17-2)12(13(16)18-3)15-11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVHYUUQHHHIONNI-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
2-(4-chloroanilino)-3,5-dimethylhexanoic acid
CID 114200931

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate?
The IUPAC name of methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate (CID 116502045) is methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate?
The canonical SMILES for methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate is COCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate?
The InChIKey is VHYUUQHHHIONNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(8-17-2)12(13(16)18-3)15-11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate?
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate has a molecular weight of 271.74 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate is sourced from PubChem (CID 116502045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).