benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C22H22N2O4 — CID 11111643

IUPACbenzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESN#CC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H22N2O4/c23-12-11-18-14-20(28-21(18)25)19(13-16-7-3-1-4-8-16)24-22(26)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11,13-15H2,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyLTRCRBIIIWMQBM-AABGKKOBSA-N
MW378.43 g/mol
LogP3.37
Rot. Bonds7

About benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 11111643) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID11111643
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESN#CC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H22N2O4/c23-12-11-18-14-20(28-21(18)25)19(13-16-7-3-1-4-8-16)24-22(26)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11,13-15H2,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyLTRCRBIIIWMQBM-AABGKKOBSA-N
XLogP3.37
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-[(1S)-1-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
CID 22885970
benzyl N-[(1S)-1-[(2S,4S)-4-(benzylsulfanylmethyl)-5-oxooxolan-2-yl]-2-methylpropyl]carbamate
CID 11729630
benzyl N-[(2S)-1-[[(1S)-1-[(2S,4R)-4-(3-azidopropyl)-5-oxooxolan-2-yl]-2-phenylethyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 101134734
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549
benzyl N-[(1R)-2-hydroxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]carbamate
CID 24772932
benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate
CID 10462157
benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
CID 91147890
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 11111643) is benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is N#CC[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O.
What is the InChIKey of benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is LTRCRBIIIWMQBM-AABGKKOBSA-N. The full InChI is InChI=1S/C22H22N2O4/c23-12-11-18-14-20(28-21(18)25)19(13-16-7-3-1-4-8-16)24-22(26)27-15-17-9-5-2-6-10-17/h1-10,18-20H,11,13-15H2,(H,24,26)/t18-,19+,20+/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 11111643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).