methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate

C15H19NO4 — CID 157168590

IUPACmethyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2COCCCN2C=O)c1
InChIInChI=1S/C15H19NO4/c1-11-4-5-12(15(18)19-2)8-13(11)14-9-20-7-3-6-16(14)10-17/h4-5,8,10,14H,3,6-7,9H2,1-2H3
InChIKeyNCOWAOXHIAJGSJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate

methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate (PubChem CID 157168590) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate
PubChem CID157168590
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2COCCCN2C=O)c1
InChIInChI=1S/C15H19NO4/c1-11-4-5-12(15(18)19-2)8-13(11)14-9-20-7-3-6-16(14)10-17/h4-5,8,10,14H,3,6-7,9H2,1-2H3
InChIKeyNCOWAOXHIAJGSJ-UHFFFAOYSA-N
XLogP1.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate 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

methyl (11bS)-6-amino-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
CID 177206710
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate (CID 157168590) is methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(C2COCCCN2C=O)c1.
What is the InChIKey of methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate?
The InChIKey is NCOWAOXHIAJGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-4-5-12(15(18)19-2)8-13(11)14-9-20-7-3-6-16(14)10-17/h4-5,8,10,14H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate?
methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate has a molecular weight of 277.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate is sourced from PubChem (CID 157168590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).