methyl 3-acetamido-4-propan-2-ylbenzoate

C13H17NO3 — CID 100666592

IUPACmethyl 3-acetamido-4-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(C(C)C)c(NC(C)=O)c1
InChIInChI=1S/C13H17NO3/c1-8(2)11-6-5-10(13(16)17-4)7-12(11)14-9(3)15/h5-8H,1-4H3,(H,14,15)
InChIKeyLNLAIEOPHZBRGT-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-acetamido-4-propan-2-ylbenzoate

methyl 3-acetamido-4-propan-2-ylbenzoate (PubChem CID 100666592) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-acetamido-4-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-propan-2-ylbenzoate
PubChem CID100666592
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-acetamido-4-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(C(C)C)c(NC(C)=O)c1
InChIInChI=1S/C13H17NO3/c1-8(2)11-6-5-10(13(16)17-4)7-12(11)14-9(3)15/h5-8H,1-4H3,(H,14,15)
InChIKeyLNLAIEOPHZBRGT-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-acetamido-4-propan-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
N-[4-chloro-2,5-di(propan-2-yl)phenyl]acetamide
CID 167302174
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-propan-2-ylbenzoate?
The IUPAC name of methyl 3-acetamido-4-propan-2-ylbenzoate (CID 100666592) is methyl 3-acetamido-4-propan-2-ylbenzoate.
What is the SMILES notation for methyl 3-acetamido-4-propan-2-ylbenzoate?
The canonical SMILES for methyl 3-acetamido-4-propan-2-ylbenzoate is COC(=O)c1ccc(C(C)C)c(NC(C)=O)c1.
What is the InChIKey of methyl 3-acetamido-4-propan-2-ylbenzoate?
The InChIKey is LNLAIEOPHZBRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)11-6-5-10(13(16)17-4)7-12(11)14-9(3)15/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 3-acetamido-4-propan-2-ylbenzoate?
methyl 3-acetamido-4-propan-2-ylbenzoate has a molecular weight of 235.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-propan-2-ylbenzoate is sourced from PubChem (CID 100666592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).