tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate

C16H21BrClNO3 — CID 171066011

IUPACtert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H21BrClNO3/c1-16(2,3)22-15(21)19(8-4-5-9-20)11-12-6-7-13(17)14(18)10-12/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyIAXYHNFSWHAYTR-UHFFFAOYSA-N
MW390.71 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate

tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate (PubChem CID 171066011) has the molecular formula C16H21BrClNO3 and a molecular weight of 390.71 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
PubChem CID171066011
Molecular FormulaC16H21BrClNO3
Molecular Weight390.71 g/mol
Exact Mass389.04
IUPAC Nametert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H21BrClNO3/c1-16(2,3)22-15(21)19(8-4-5-9-20)11-12-6-7-13(17)14(18)10-12/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyIAXYHNFSWHAYTR-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate (CID 171066011) is tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate is CC(C)(C)OC(=O)N(CCCC=O)Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate?
The InChIKey is IAXYHNFSWHAYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO3/c1-16(2,3)22-15(21)19(8-4-5-9-20)11-12-6-7-13(17)14(18)10-12/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate?
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate has a molecular weight of 390.71 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate is sourced from PubChem (CID 171066011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).