tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate

C24H28BrClN2O3 — CID 156559564

IUPACtert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCN1C(=O)CC[C@H]1CN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrClN2O3/c1-24(2,3)31-23(30)28(15-18-12-13-21(29)27(18)4)14-16-8-10-17(11-9-16)19-6-5-7-20(25)22(19)26/h5-11,18H,12-15H2,1-4H3/t18-/m0/s1
InChIKeyKDTUDPDZAQLQPY-SFHVURJKSA-N
MW507.86 g/mol
LogP6.13
Rot. Bonds5

About tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156559564) has the molecular formula C24H28BrClN2O3 and a molecular weight of 507.86 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156559564
Molecular FormulaC24H28BrClN2O3
Molecular Weight507.86 g/mol
Exact Mass506.10
IUPAC Nametert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCN1C(=O)CC[C@H]1CN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28BrClN2O3/c1-24(2,3)31-23(30)28(15-18-12-13-21(29)27(18)4)14-16-8-10-17(11-9-16)19-6-5-7-20(25)22(19)26/h5-11,18H,12-15H2,1-4H3/t18-/m0/s1
InChIKeyKDTUDPDZAQLQPY-SFHVURJKSA-N
XLogP6.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156559421
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156559564) is tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate is CN1C(=O)CC[C@H]1CN(Cc1ccc(-c2cccc(Br)c2Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KDTUDPDZAQLQPY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28BrClN2O3/c1-24(2,3)31-23(30)28(15-18-12-13-21(29)27(18)4)14-16-8-10-17(11-9-16)19-6-5-7-20(25)22(19)26/h5-11,18H,12-15H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 507.86 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 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)-1-methyl-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156559564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).