[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid

C16H22BrNO6 — CID 153332217

IUPAC[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid
SMILESCOC(=O)C(COC(=O)c1ccc(Br)cc1)NC(C)(C)C.O=CO
InChIInChI=1S/C15H20BrNO4.CH2O2/c1-15(2,3)17-12(14(19)20-4)9-21-13(18)10-5-7-11(16)8-6-10;2-1-3/h5-8,12,17H,9H2,1-4H3;1H,(H,2,3)
InChIKeyDKUAQWQNBJNDIY-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.24
Rot. Bonds5

About [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid

[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid (PubChem CID 153332217) has the molecular formula C16H22BrNO6 and a molecular weight of 404.26 g/mol. Its IUPAC name is [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid.

Molecular Properties

Compound Name[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid
PubChem CID153332217
Molecular FormulaC16H22BrNO6
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid
SMILESCOC(=O)C(COC(=O)c1ccc(Br)cc1)NC(C)(C)C.O=CO
InChIInChI=1S/C15H20BrNO4.CH2O2/c1-15(2,3)17-12(14(19)20-4)9-21-13(18)10-5-7-11(16)8-6-10;2-1-3/h5-8,12,17H,9H2,1-4H3;1H,(H,2,3)
InChIKeyDKUAQWQNBJNDIY-UHFFFAOYSA-N
XLogP2.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
CID 69211653
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid?
The IUPAC name of [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid (CID 153332217) is [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid.
What is the SMILES notation for [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid?
The canonical SMILES for [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid is COC(=O)C(COC(=O)c1ccc(Br)cc1)NC(C)(C)C.O=CO.
What is the InChIKey of [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid?
The InChIKey is DKUAQWQNBJNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4.CH2O2/c1-15(2,3)17-12(14(19)20-4)9-21-13(18)10-5-7-11(16)8-6-10;2-1-3/h5-8,12,17H,9H2,1-4H3;1H,(H,2,3).
What are the key properties of [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid?
[2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid has a molecular weight of 404.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-3-methoxy-3-oxopropyl] 4-bromobenzoate;formic acid is sourced from PubChem (CID 153332217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).