(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C17H19BrO4 — CID 18555273

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H19BrO4/c18-14-7-16-15(21-9-22-16)5-13(14)8-20-17(19)6-12-4-10-1-2-11(12)3-10/h5,7,10-12H,1-4,6,8-9H2/t10-,11-,12+/m1/s1
InChIKeyDXORSFIESKJGMW-UTUOFQBUSA-N
MW367.24 g/mol
LogP4.05
Rot. Bonds4

About (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 18555273) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID18555273
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H19BrO4/c18-14-7-16-15(21-9-22-16)5-13(14)8-20-17(19)6-12-4-10-1-2-11(12)3-10/h5,7,10-12H,1-4,6,8-9H2/t10-,11-,12+/m1/s1
InChIKeyDXORSFIESKJGMW-UTUOFQBUSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174462
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
(4-aminopyrimidin-5-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71913282
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916621
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923520
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 18555273) is (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc2c(cc1Br)OCO2.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DXORSFIESKJGMW-UTUOFQBUSA-N. The full InChI is InChI=1S/C17H19BrO4/c18-14-7-16-15(21-9-22-16)5-13(14)8-20-17(19)6-12-4-10-1-2-11(12)3-10/h5,7,10-12H,1-4,6,8-9H2/t10-,11-,12+/m1/s1.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 367.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 18555273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).