methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate

C20H22N2O3 — CID 57158589

IUPACmethyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C20H22N2O3/c1-24-20(23)21-18(13-16-10-6-3-7-11-16)19-14-17(22-25-19)12-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3,(H,21,23)/t18-,19-/m0/s1
InChIKeyPCUGNOOSQOHUFC-OALUTQOASA-N
MW338.41 g/mol
LogP2.98
Rot. Bonds6

About methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate

methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate (PubChem CID 57158589) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
PubChem CID57158589
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C20H22N2O3/c1-24-20(23)21-18(13-16-10-6-3-7-11-16)19-14-17(22-25-19)12-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3,(H,21,23)/t18-,19-/m0/s1
InChIKeyPCUGNOOSQOHUFC-OALUTQOASA-N
XLogP2.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate (CID 57158589) is methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate is COC(=O)N[C@@H](Cc1ccccc1)[C@@H]1C=C(Cc2ccccc2)NO1.
What is the InChIKey of methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate?
The InChIKey is PCUGNOOSQOHUFC-OALUTQOASA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-20(23)21-18(13-16-10-6-3-7-11-16)19-14-17(22-25-19)12-15-8-4-2-5-9-15/h2-11,14,18-19,22H,12-13H2,1H3,(H,21,23)/t18-,19-/m0/s1.
What are the key properties of methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate?
methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 57158589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).