tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate

C16H23BrFNO3 — CID 168511317

IUPACtert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCOc1ccc(F)c(Br)c1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H23BrFNO3/c1-10(2)19(15(20)22-16(3,4)5)9-11-13(21-6)8-7-12(18)14(11)17/h7-8,10H,9H2,1-6H3
InChIKeyDRVUZGZGIUYXPF-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate

tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 168511317) has the molecular formula C16H23BrFNO3 and a molecular weight of 376.27 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
PubChem CID168511317
Molecular FormulaC16H23BrFNO3
Molecular Weight376.27 g/mol
Exact Mass375.08
IUPAC Nametert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCOc1ccc(F)c(Br)c1CN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H23BrFNO3/c1-10(2)19(15(20)22-16(3,4)5)9-11-13(21-6)8-7-12(18)14(11)17/h7-8,10H,9H2,1-6H3
InChIKeyDRVUZGZGIUYXPF-UHFFFAOYSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
CID 175491921
tert-butyl N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]carbamate
CID 59803154
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[(4-bromo-3-propan-2-yl-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 177314326
N-(2-bromoethyl)-3-fluoro-4-methoxy-N-propan-2-ylbenzamide
CID 80665485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate (CID 168511317) is tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate is COc1ccc(F)c(Br)c1CN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate?
The InChIKey is DRVUZGZGIUYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO3/c1-10(2)19(15(20)22-16(3,4)5)9-11-13(21-6)8-7-12(18)14(11)17/h7-8,10H,9H2,1-6H3.
What are the key properties of tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 376.27 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-3-fluoro-6-methoxyphenyl)methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 168511317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).