[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C17H24BrFNO5+ — CID 170056013

IUPAC[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCOC(=O)C(Cc1cc(F)cc(Br)c1)[N+](C)(OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrFNO5/c1-17(2,3)25-16(22)20(4,24-6)14(15(21)23-5)9-11-7-12(18)10-13(19)8-11/h7-8,10,14H,9H2,1-6H3/q+1
InChIKeyDSBVNTRFXZJORK-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.62
Rot. Bonds5

About [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium

[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 170056013) has the molecular formula C17H24BrFNO5+ and a molecular weight of 421.28 g/mol. Its IUPAC name is [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID170056013
Molecular FormulaC17H24BrFNO5+
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESCOC(=O)C(Cc1cc(F)cc(Br)c1)[N+](C)(OC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrFNO5/c1-17(2,3)25-16(22)20(4,24-6)14(15(21)23-5)9-11-7-12(18)10-13(19)8-11/h7-8,10,14H,9H2,1-6H3/q+1
InChIKeyDSBVNTRFXZJORK-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate
CID 145450681
1-(3-bromo-5-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 79708487
[1-(3-bromo-5-fluorophenyl)-3-methoxy-3-methylpentan-2-yl]hydrazine
CID 105274397
methyl (2S)-3-[3-bromo-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156678912
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
tert-butyl 3-[2-[[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-prop-2-enylindole-1-carboxylate
CID 90281511
1-(3-bromo-5-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103028593
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 170056013) is [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is COC(=O)C(Cc1cc(F)cc(Br)c1)[N+](C)(OC)C(=O)OC(C)(C)C.
What is the InChIKey of [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is DSBVNTRFXZJORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFNO5/c1-17(2,3)25-16(22)20(4,24-6)14(15(21)23-5)9-11-7-12(18)10-13(19)8-11/h7-8,10,14H,9H2,1-6H3/q+1.
What are the key properties of [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 421.28 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 170056013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).