methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C15H13BrFNO4 — CID 51967895

IUPACmethyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Br)o1)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4/c1-21-14(19)8-11(9-2-4-10(17)5-3-9)18-15(20)12-6-7-13(16)22-12/h2-7,11H,8H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyJWZPXCORXIVXKB-NSHDSACASA-N
MW370.17 g/mol
LogP3.22
Rot. Bonds5

About methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 51967895) has the molecular formula C15H13BrFNO4 and a molecular weight of 370.17 g/mol. Its IUPAC name is methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID51967895
Molecular FormulaC15H13BrFNO4
Molecular Weight370.17 g/mol
Exact Mass369.00
IUPAC Namemethyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Br)o1)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4/c1-21-14(19)8-11(9-2-4-10(17)5-3-9)18-15(20)12-6-7-13(16)22-12/h2-7,11H,8H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyJWZPXCORXIVXKB-NSHDSACASA-N
XLogP3.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
[(1S)-1-(4-fluorophenyl)ethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899383
5-bromo-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]furan-2-carboxamide
CID 41453654
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl 3-[3-(4-fluorophenyl)propanoylamino]-3-(4-methoxyphenyl)propanoate
CID 134015771
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
methyl 3-(4-fluorophenyl)-3-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]propanoate
CID 55994543
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 51967895) is methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is COC(=O)C[C@H](NC(=O)c1ccc(Br)o1)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is JWZPXCORXIVXKB-NSHDSACASA-N. The full InChI is InChI=1S/C15H13BrFNO4/c1-21-14(19)8-11(9-2-4-10(17)5-3-9)18-15(20)12-6-7-13(16)22-12/h2-7,11H,8H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 370.17 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 51967895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).