benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate

C20H20FNO4 — CID 46846088

IUPACbenzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate
SMILESO=C1C[C@@H](c2ccc(F)cc2)[C@@H](CNC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C20H20FNO4/c21-17-8-6-15(7-9-17)18-10-19(23)25-13-16(18)11-22-20(24)26-12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,22,24)/t16-,18-/m0/s1
InChIKeyHWQXKMNKRCFJAM-WMZOPIPTSA-N
MW357.38 g/mol
LogP3.40
Rot. Bonds5

About benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate

benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate (PubChem CID 46846088) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate
PubChem CID46846088
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate
SMILESO=C1C[C@@H](c2ccc(F)cc2)[C@@H](CNC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C20H20FNO4/c21-17-8-6-15(7-9-17)18-10-19(23)25-13-16(18)11-22-20(24)26-12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,22,24)/t16-,18-/m0/s1
InChIKeyHWQXKMNKRCFJAM-WMZOPIPTSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl N-(6-phenylhexyl)carbamate
CID 73351939
cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
CID 101268070
methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835435
methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835522
trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 10779920
methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11727164
1,3-Dibenzyl piperidine-1,3-dicarboxylate
CID 13419233
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
Benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736737
benzyl N-[6-[4-(4-fluorophenyl)piperidin-1-yl]-6-oxohexyl]carbamate
CID 44764839
benzyl N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobutyl]carbamate
CID 44765110
(+/-)-trans-3-acetyloxymethyl-N-benzyloxycarbonyl-4-(4-fluorophenyl) piperidine
CID 10916017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate (CID 46846088) is benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate is O=C1C[C@@H](c2ccc(F)cc2)[C@@H](CNC(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate?
The InChIKey is HWQXKMNKRCFJAM-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-17-8-6-15(7-9-17)18-10-19(23)25-13-16(18)11-22-20(24)26-12-14-4-2-1-3-5-14/h1-9,16,18H,10-13H2,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate?
benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate has a molecular weight of 357.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S,4R)-4-(4-fluorophenyl)-6-oxooxan-3-yl]methyl]carbamate is sourced from PubChem (CID 46846088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).