benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate

C19H23NO4 — CID 101126045

IUPACbenzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate
SMILESCC1=CC([C@H]2CCCCCN2C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C19H23NO4/c1-14-12-16(18(21)24-14)17-10-6-3-7-11-20(17)19(22)23-13-15-8-4-2-5-9-15/h2,4-5,8-9,12,16-17H,3,6-7,10-11,13H2,1H3/t16?,17-/m1/s1
InChIKeyNAMNQVWTWHWCKN-ZYMOGRSISA-N
MW329.40 g/mol
LogP3.64
Rot. Bonds3

About benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate

benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate (PubChem CID 101126045) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate
PubChem CID101126045
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namebenzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate
SMILESCC1=CC([C@H]2CCCCCN2C(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C19H23NO4/c1-14-12-16(18(21)24-14)17-10-6-3-7-11-20(17)19(22)23-13-15-8-4-2-5-9-15/h2,4-5,8-9,12,16-17H,3,6-7,10-11,13H2,1H3/t16?,17-/m1/s1
InChIKeyNAMNQVWTWHWCKN-ZYMOGRSISA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate (CID 101126045) is benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate is CC1=CC([C@H]2CCCCCN2C(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate?
The InChIKey is NAMNQVWTWHWCKN-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H23NO4/c1-14-12-16(18(21)24-14)17-10-6-3-7-11-20(17)19(22)23-13-15-8-4-2-5-9-15/h2,4-5,8-9,12,16-17H,3,6-7,10-11,13H2,1H3/t16?,17-/m1/s1.
What are the key properties of benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate?
benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(5-methyl-2-oxo-3H-furan-3-yl)azepane-1-carboxylate is sourced from PubChem (CID 101126045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).