methyl 3-amino-3-(4-bromophenyl)pentanoate

C12H16BrNO2 — CID 79848287

IUPACmethyl 3-amino-3-(4-bromophenyl)pentanoate
SMILESCCC(N)(CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-12(14,8-11(15)16-2)9-4-6-10(13)7-5-9/h4-7H,3,8,14H2,1-2H3
InChIKeyDUYNSNDKRQUPLQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.58
Rot. Bonds4

About methyl 3-amino-3-(4-bromophenyl)pentanoate

methyl 3-amino-3-(4-bromophenyl)pentanoate (PubChem CID 79848287) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 3-amino-3-(4-bromophenyl)pentanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-bromophenyl)pentanoate
PubChem CID79848287
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 3-amino-3-(4-bromophenyl)pentanoate
SMILESCCC(N)(CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-12(14,8-11(15)16-2)9-4-6-10(13)7-5-9/h4-7H,3,8,14H2,1-2H3
InChIKeyDUYNSNDKRQUPLQ-UHFFFAOYSA-N
XLogP2.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(4-bromophenyl)pentanoic acid
CID 64664733
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
3-amino-3-(4-aminophenyl)pentanoic acid
CID 57255399
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 2-(4-bromophenyl)-2-(methylamino)butanoate
CID 60787393
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-bromophenyl)pentanoate?
The IUPAC name of methyl 3-amino-3-(4-bromophenyl)pentanoate (CID 79848287) is methyl 3-amino-3-(4-bromophenyl)pentanoate.
What is the SMILES notation for methyl 3-amino-3-(4-bromophenyl)pentanoate?
The canonical SMILES for methyl 3-amino-3-(4-bromophenyl)pentanoate is CCC(N)(CC(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-amino-3-(4-bromophenyl)pentanoate?
The InChIKey is DUYNSNDKRQUPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-12(14,8-11(15)16-2)9-4-6-10(13)7-5-9/h4-7H,3,8,14H2,1-2H3.
What are the key properties of methyl 3-amino-3-(4-bromophenyl)pentanoate?
methyl 3-amino-3-(4-bromophenyl)pentanoate has a molecular weight of 286.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-bromophenyl)pentanoate is sourced from PubChem (CID 79848287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).