methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate

C12H24BrNO2 — CID 103247206

IUPACmethyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCCC(C)C
InChIInChI=1S/C12H24BrNO2/c1-9(2)6-5-7-10(3)14-8-11(13)12(15)16-4/h9-11,14H,5-8H2,1-4H3
InChIKeyWZWDGKMVFQVNOT-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.73
Rot. Bonds8

About methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate

methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate (PubChem CID 103247206) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
PubChem CID103247206
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Namemethyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCCC(C)C
InChIInChI=1S/C12H24BrNO2/c1-9(2)6-5-7-10(3)14-8-11(13)12(15)16-4/h9-11,14H,5-8H2,1-4H3
InChIKeyWZWDGKMVFQVNOT-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
CID 97014465
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
CID 114011184
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
3-amino-2-methoxy-N-(6-methylheptan-2-yl)propanamide
CID 106112569

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate (CID 103247206) is methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate is COC(=O)C(Br)CNC(C)CCCC(C)C.
What is the InChIKey of methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate?
The InChIKey is WZWDGKMVFQVNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2/c1-9(2)6-5-7-10(3)14-8-11(13)12(15)16-4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate?
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate has a molecular weight of 294.23 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate is sourced from PubChem (CID 103247206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).