tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C24H29BrN2O3 — CID 156560128

IUPACtert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCc1c(Br)cccc1-c1ccc(CN(C[C@@H]2CCC(=O)N2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29BrN2O3/c1-16-20(6-5-7-21(16)25)18-10-8-17(9-11-18)14-27(23(29)30-24(2,3)4)15-19-12-13-22(28)26-19/h5-11,19H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyUCRUNJLRCUVBFN-IBGZPJMESA-N
MW473.41 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156560128) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156560128
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Nametert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCc1c(Br)cccc1-c1ccc(CN(C[C@@H]2CCC(=O)N2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29BrN2O3/c1-16-20(6-5-7-21(16)25)18-10-8-17(9-11-18)14-27(23(29)30-24(2,3)4)15-19-12-13-22(28)26-19/h5-11,19H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyUCRUNJLRCUVBFN-IBGZPJMESA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156560128) is tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is Cc1c(Br)cccc1-c1ccc(CN(C[C@@H]2CCC(=O)N2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is UCRUNJLRCUVBFN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-16-20(6-5-7-21(16)25)18-10-8-17(9-11-18)14-27(23(29)30-24(2,3)4)15-19-12-13-22(28)26-19/h5-11,19H,12-15H2,1-4H3,(H,26,28)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 473.41 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156560128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).