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

C22H25NO5 — CID 10894270

IUPACbenzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCOC[C@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H25NO5/c1-26-15-18-13-20(28-21(18)24)19(12-16-8-4-2-5-9-16)23-22(25)27-14-17-10-6-3-7-11-17/h2-11,18-20H,12-15H2,1H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyDTEQQQLBAXMJRG-AABGKKOBSA-N
MW383.44 g/mol
LogP3.10
Rot. Bonds8

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

benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 10894270) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID10894270
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebenzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCOC[C@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)OC1=O
InChIInChI=1S/C22H25NO5/c1-26-15-18-13-20(28-21(18)24)19(12-16-8-4-2-5-9-16)23-22(25)27-14-17-10-6-3-7-11-17/h2-11,18-20H,12-15H2,1H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyDTEQQQLBAXMJRG-AABGKKOBSA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate with MolForge

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
Prop-2-enyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 13968704
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25140207
N-tert-butoxycarbonylphenylalanine benzyl ester
CID 128332
N-benzyloxycarbonylphenylalanine methyl ester
CID 3082435
2-{2-[(2R,3S)-3-((S)-1-Benzyloxycarbonylamino-2-phenyl-ethyl)-oxiranyl]-acetylamino}-3-methyl-butyric acid
CID 44370190
ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 134919018
tert-butyl (4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 135029836
(2S,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 9979849
Methyl (alphaS)-alpha-[[(phenylmethoxy)carbonyl]amino]cyclohexanepropanoate
CID 15817702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 10894270) is benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is COC[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-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is DTEQQQLBAXMJRG-AABGKKOBSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-15-18-13-20(28-21(18)24)19(12-16-8-4-2-5-9-16)23-22(25)27-14-17-10-6-3-7-11-17/h2-11,18-20H,12-15H2,1H3,(H,23,25)/t18-,19+,20+/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 3.10, 8 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-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 10894270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).