(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

C17H13BrFNO5 — CID 7883115

IUPAC(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO5/c18-12-3-1-11(13(19)6-12)8-23-16(21)7-20-17(22)10-2-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,22)
InChIKeyKBFUJAPMGKYOKF-UHFFFAOYSA-N
MW410.20 g/mol
LogP2.79
Rot. Bonds5

About (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883115) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883115
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)OCc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO5/c18-12-3-1-11(13(19)6-12)8-23-16(21)7-20-17(22)10-2-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,22)
InChIKeyKBFUJAPMGKYOKF-UHFFFAOYSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2-fluorophenyl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662567
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 25463233
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883134
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883115) is (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is O=C(CNC(=O)c1ccc2c(c1)OCO2)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is KBFUJAPMGKYOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c18-12-3-1-11(13(19)6-12)8-23-16(21)7-20-17(22)10-2-4-14-15(5-10)25-9-24-14/h1-6H,7-9H2,(H,20,22).
What are the key properties of (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
(4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 410.20 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).