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

C23H26BrClN2O3 — CID 156559421

IUPACtert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C23H26BrClN2O3/c1-23(2,3)30-22(29)27(14-17-11-12-20(28)26-17)13-15-7-9-16(10-8-15)18-5-4-6-19(24)21(18)25/h4-10,17H,11-14H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyXLXVNMHMYXVCDH-KRWDZBQOSA-N
MW493.83 g/mol
LogP5.79
Rot. Bonds5

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

tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156559421) has the molecular formula C23H26BrClN2O3 and a molecular weight of 493.83 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156559421
Molecular FormulaC23H26BrClN2O3
Molecular Weight493.83 g/mol
Exact Mass492.08
IUPAC Nametert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C23H26BrClN2O3/c1-23(2,3)30-22(29)27(14-17-11-12-20(28)26-17)13-15-7-9-16(10-8-15)18-5-4-6-19(24)21(18)25/h4-10,17H,11-14H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyXLXVNMHMYXVCDH-KRWDZBQOSA-N
XLogP5.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 166151495
5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365231
5-[[[3-[2-(3-Bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365233
5-[[2-(3-Bromo-2-chlorophenyl)ethenyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 175526527
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156559564
tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate
CID 156559858
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156559885
tert-butyl N-[[4-(3-bromo-2-methylphenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156560128
Tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 107239442
Tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107249037
Tert-butyl 3-[(5-bromo-2-chlorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 108393721
Tert-butyl 2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 108393845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156559421) is tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C[C@@H]1CCC(=O)N1.
What is the InChIKey of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is XLXVNMHMYXVCDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26BrClN2O3/c1-23(2,3)30-22(29)27(14-17-11-12-20(28)26-17)13-15-7-9-16(10-8-15)18-5-4-6-19(24)21(18)25/h4-10,17H,11-14H2,1-3H3,(H,26,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 493.83 g/mol, XLogP of 5.79, 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-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156559421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).