benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate

C20H20FNO4 — CID 59217778

IUPACbenzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@]1(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C20H20FNO4/c1-20(13-26-20)18(23)17(11-14-7-9-16(21)10-8-14)22-19(24)25-12-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-,20+/m0/s1
InChIKeyVHFRDPZQTDCQBM-FXAWDEMLSA-N
MW357.38 g/mol
LogP3.02
Rot. Bonds7

About benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59217778) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID59217778
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Namebenzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@]1(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)CO1
InChIInChI=1S/C20H20FNO4/c1-20(13-26-20)18(23)17(11-14-7-9-16(21)10-8-14)22-19(24)25-12-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-,20+/m0/s1
InChIKeyVHFRDPZQTDCQBM-FXAWDEMLSA-N
XLogP3.02
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[[(2S)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 46244898
benzyl N-[4-methyl-1-[[4-methyl-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 75184881
benzyl N-[4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 87280993
benzyl N-[1-[[1-[[3-(4-hydroxyphenyl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 88873658
4-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 118691145
benzyl N-[3-methyl-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89392312
4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 88863278
benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 89313245
benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59254498
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59360989
benzyl N-[1-[[3-(4-methoxyphenyl)-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 144719295
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate (CID 59217778) is benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate is C[C@]1(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is VHFRDPZQTDCQBM-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-20(13-26-20)18(23)17(11-14-7-9-16(21)10-8-14)22-19(24)25-12-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,22,24)/t17-,20+/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 357.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59217778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).