tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate

C19H27NO4 — CID 175460460

IUPACtert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CCC2C=O)cc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-11-9-15(13-21)17(10-12-20)14-5-7-16(23-4)8-6-14/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyRQNWHJSPYURPFA-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate

tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate (PubChem CID 175460460) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
PubChem CID175460460
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CCC2C=O)cc1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-11-9-15(13-21)17(10-12-20)14-5-7-16(23-4)8-6-14/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyRQNWHJSPYURPFA-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 22276436
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate (CID 175460460) is tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate is COc1ccc(C2CCN(C(=O)OC(C)(C)C)CCC2C=O)cc1.
What is the InChIKey of tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate?
The InChIKey is RQNWHJSPYURPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-11-9-15(13-21)17(10-12-20)14-5-7-16(23-4)8-6-14/h5-8,13,15,17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate?
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate is sourced from PubChem (CID 175460460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).