tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate

C25H26BrN3O5 — CID 150223419

IUPACtert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1c(=O)c(Br)c2n(c1=O)C(c1ccccc1)CO2)c1ccccc1
InChIInChI=1S/C25H26BrN3O5/c1-25(2,3)34-23(31)27-18(16-10-6-4-7-11-16)14-28-21(30)20(26)22-29(24(28)32)19(15-33-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,27,31)/t18-,19?/m0/s1
InChIKeyFTYRPXROOHVMRM-OYKVQYDMSA-N
MW528.40 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate (PubChem CID 150223419) has the molecular formula C25H26BrN3O5 and a molecular weight of 528.40 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate
PubChem CID150223419
Molecular FormulaC25H26BrN3O5
Molecular Weight528.40 g/mol
Exact Mass527.11
IUPAC Nametert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cn1c(=O)c(Br)c2n(c1=O)C(c1ccccc1)CO2)c1ccccc1
InChIInChI=1S/C25H26BrN3O5/c1-25(2,3)34-23(31)27-18(16-10-6-4-7-11-16)14-28-21(30)20(26)22-29(24(28)32)19(15-33-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,27,31)/t18-,19?/m0/s1
InChIKeyFTYRPXROOHVMRM-OYKVQYDMSA-N
XLogP4.02
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
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CID 67549916
tert-butyl N-[2-(oxolan-3-ylamino)-1-phenylethyl]carbamate
CID 103748482
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
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tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 71047299
tert-butyl N-[2-[(2-methyloxolan-3-yl)amino]-1-phenylethyl]carbamate
CID 103827885
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
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tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 66602218
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate (CID 150223419) is tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cn1c(=O)c(Br)c2n(c1=O)C(c1ccccc1)CO2)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate?
The InChIKey is FTYRPXROOHVMRM-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H26BrN3O5/c1-25(2,3)34-23(31)27-18(16-10-6-4-7-11-16)14-28-21(30)20(26)22-29(24(28)32)19(15-33-22)17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,27,31)/t18-,19?/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate has a molecular weight of 528.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(8-bromo-5,7-dioxo-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-6-yl)-1-phenylethyl]carbamate is sourced from PubChem (CID 150223419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).