methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate

C13H18BrNO2 — CID 140629616

IUPACmethyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Br)cc1)NC(C)C
InChIInChI=1S/C13H18BrNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVWAXJLHVDHCXHY-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate

methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate (PubChem CID 140629616) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
PubChem CID140629616
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(Br)cc1)NC(C)C
InChIInChI=1S/C13H18BrNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyVWAXJLHVDHCXHY-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 3-(4-bromophenyl)-2-[(2-methoxyacetyl)amino]propanoate
CID 123945198
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
3-[4-(aminomethyl)phenyl]-2-(propan-2-ylamino)propanoic acid
CID 22480525
methyl (2S)-3-(4-bromophenyl)-2-(oxane-4-carbonylamino)propanoate
CID 138985495

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate (CID 140629616) is methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate is COC(=O)C(Cc1ccc(Br)cc1)NC(C)C.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is VWAXJLHVDHCXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)15-12(13(16)17-3)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate?
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 300.20 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 140629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).