methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21BrFNO4 — CID 164674138

IUPACmethyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCc1ccc(Br)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-11(17)12(18)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21)
InChIKeyVPCJSQKASKDWNT-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 164674138) has the molecular formula C16H21BrFNO4 and a molecular weight of 390.25 g/mol. Its IUPAC name is methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID164674138
Molecular FormulaC16H21BrFNO4
Molecular Weight390.25 g/mol
Exact Mass389.06
IUPAC Namemethyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCc1ccc(Br)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-11(17)12(18)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21)
InChIKeyVPCJSQKASKDWNT-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 4-bromo-N-(8-(hydroxyamino)-8-oxooctanoyl)-L-phenylalaninate
CID 23640756
Boc-L-phenylalanine methyl ester
CID 9882138
methyl (2S)-3-(4-bromophenyl)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]propanoate
CID 44452393
(2S)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 2734477
3-(4-Bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 12140177
tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628238
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
CID 357725
(2S)-3-(2-bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid
CID 2734475
(3S)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 2761591
(3R)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 7009737
(2R)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 7020327

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 164674138) is methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCc1ccc(Br)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is VPCJSQKASKDWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO4/c1-16(2,3)23-15(21)19-13(14(20)22-4)8-6-10-5-7-11(17)12(18)9-10/h5,7,9,13H,6,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 390.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 164674138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).