methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate

C11H18BrNO4 — CID 103558349

IUPACmethyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC1(OC)CCC1
InChIInChI=1S/C11H18BrNO4/c1-16-10(15)8(12)7-13-9(14)6-11(17-2)4-3-5-11/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyMMJIODODUPSUQL-UHFFFAOYSA-N
MW308.17 g/mol
LogP1.00
Rot. Bonds6

About methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate

methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate (PubChem CID 103558349) has the molecular formula C11H18BrNO4 and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
PubChem CID103558349
Molecular FormulaC11H18BrNO4
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Namemethyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC1(OC)CCC1
InChIInChI=1S/C11H18BrNO4/c1-16-10(15)8(12)7-13-9(14)6-11(17-2)4-3-5-11/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyMMJIODODUPSUQL-UHFFFAOYSA-N
XLogP1.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopentyl)-2-(1-methoxycyclobutyl)acetamide
CID 103558313
N-(3-bromo-2-methylpropyl)-2-(1-methoxycyclobutyl)acetamide
CID 103558264
N-(2-amino-4-methylpentyl)-2-(1-methoxycyclobutyl)acetamide
CID 107158751
2-(1-methoxycyclobutyl)acetohydrazide
CID 103555801
2-(1-methoxycyclobutyl)-N-(2-methylpropoxy)acetamide
CID 103525817
ethyl 2-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
CID 103520334
N-[(1-ethylcyclopentyl)methyl]-2-(1-methoxycyclobutyl)acetamide
CID 119047801
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
diethyl 2-[[2-(1-methoxycyclobutyl)acetyl]amino]propanedioate
CID 103519956
N-(3-hydroxy-2,2-dimethylpropyl)-2-(1-methoxycyclobutyl)acetamide
CID 103525804
N-[2-(aminomethyl)-2-ethylbutyl]-2-(1-methoxycyclobutyl)acetamide
CID 106250600
methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
CID 103492399

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate (CID 103558349) is methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate is COC(=O)C(Br)CNC(=O)CC1(OC)CCC1.
What is the InChIKey of methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate?
The InChIKey is MMJIODODUPSUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO4/c1-16-10(15)8(12)7-13-9(14)6-11(17-2)4-3-5-11/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate?
methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate has a molecular weight of 308.17 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate is sourced from PubChem (CID 103558349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).