tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C17H23BrO5 — CID 90274823

IUPACtert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CBr)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrO5/c1-16(2,3)22-14(19)12-9-7-8-11(10-18)13(12)21-15(20)23-17(4,5)6/h7-9H,10H2,1-6H3
InChIKeyAABCCCXTYYNYRF-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 90274823) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID90274823
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Nametert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CBr)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrO5/c1-16(2,3)22-14(19)12-9-7-8-11(10-18)13(12)21-15(20)23-17(4,5)6/h7-9H,10H2,1-6H3
InChIKeyAABCCCXTYYNYRF-UHFFFAOYSA-N
XLogP4.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
CID 90277163
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid
CID 90219217
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl phenanthrene-4-carboxylate
CID 86199772
[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
CID 87695669
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 90274823) is tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CC(C)(C)OC(=O)Oc1c(CBr)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is AABCCCXTYYNYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-16(2,3)22-14(19)12-9-7-8-11(10-18)13(12)21-15(20)23-17(4,5)6/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 387.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 90274823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).