methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate

C16H20BrNO4 — CID 51256962

IUPACmethyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,20)
InChIKeyIQKXWDWMQLPZQA-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate

methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate (PubChem CID 51256962) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
PubChem CID51256962
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Namemethyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,20)
InChIKeyIQKXWDWMQLPZQA-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 30794184

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate (CID 51256962) is methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate is COC(=O)CC(NC(=O)C1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate?
The InChIKey is IQKXWDWMQLPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10H2,1H3,(H,18,20).
What are the key properties of methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate?
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate has a molecular weight of 370.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate is sourced from PubChem (CID 51256962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).