[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate

C14H16Br2ClNO3 — CID 13192562

IUPAC[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate
SMILESCC(C)(CBr)C(=O)N(Cc1ccccc1Br)OC(=O)CCl
InChIInChI=1S/C14H16Br2ClNO3/c1-14(2,9-15)13(20)18(21-12(19)7-17)8-10-5-3-4-6-11(10)16/h3-6H,7-9H2,1-2H3
InChIKeyCCKNFVHQMOTSCJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.90
Rot. Bonds5

About [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate

[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate (PubChem CID 13192562) has the molecular formula C14H16Br2ClNO3 and a molecular weight of 441.55 g/mol. Its IUPAC name is [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate.

Molecular Properties

Compound Name[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate
PubChem CID13192562
Molecular FormulaC14H16Br2ClNO3
Molecular Weight441.55 g/mol
Exact Mass438.92
IUPAC Name[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate
SMILESCC(C)(CBr)C(=O)N(Cc1ccccc1Br)OC(=O)CCl
InChIInChI=1S/C14H16Br2ClNO3/c1-14(2,9-15)13(20)18(21-12(19)7-17)8-10-5-3-4-6-11(10)16/h3-6H,7-9H2,1-2H3
InChIKeyCCKNFVHQMOTSCJ-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
tert-butyl N-[(2-bromophenyl)methyl]-N-(trideuteriomethyl)carbamate
CID 155291914
N,N-bis[(2-bromophenyl)methyl]-2-methylpropan-2-amine
CID 90670860
1-[(2-bromophenyl)methoxy]-3-chloropropan-2-one
CID 170561733
[(2-chlorophenyl)methyl-(2,2-dimethylpropanoyl)amino] carbamate
CID 54413851
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
N-[(2-bromophenyl)methyl]-2-chloro-N-cyclopropylacetamide
CID 60756148
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
CID 118947551

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate?
The IUPAC name of [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate (CID 13192562) is [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate.
What is the SMILES notation for [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate?
The canonical SMILES for [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate is CC(C)(CBr)C(=O)N(Cc1ccccc1Br)OC(=O)CCl.
What is the InChIKey of [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate?
The InChIKey is CCKNFVHQMOTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClNO3/c1-14(2,9-15)13(20)18(21-12(19)7-17)8-10-5-3-4-6-11(10)16/h3-6H,7-9H2,1-2H3.
What are the key properties of [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate?
[(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate has a molecular weight of 441.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-2,2-dimethylpropanoyl)-[(2-bromophenyl)methyl]amino] 2-chloroacetate is sourced from PubChem (CID 13192562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).