tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate

C19H29NO4 — CID 153406776

IUPACtert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2CO)cc1
InChIInChI=1S/C19H29NO4/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/h5-8,15,17,21H,9-13H2,1-4H3/t15-,17+/m0/s1
InChIKeyOYVILFCZYILAAL-DOTOQJQBSA-N
MW335.44 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate

tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate (PubChem CID 153406776) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
PubChem CID153406776
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2CO)cc1
InChIInChI=1S/C19H29NO4/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/h5-8,15,17,21H,9-13H2,1-4H3/t15-,17+/m0/s1
InChIKeyOYVILFCZYILAAL-DOTOQJQBSA-N
XLogP3.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
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 (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate (CID 153406776) is tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate is COc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@H]2CO)cc1.
What is the InChIKey of tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate?
The InChIKey is OYVILFCZYILAAL-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29NO4/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/h5-8,15,17,21H,9-13H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate?
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate is sourced from PubChem (CID 153406776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).