methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate

C13H22BrNO3 — CID 103492357

IUPACmethyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1CCCCCCC1
InChIInChI=1S/C13H22BrNO3/c1-18-13(17)11(14)9-15-12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyGTEDOJAGYACEHX-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate

methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate (PubChem CID 103492357) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
PubChem CID103492357
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Namemethyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1CCCCCCC1
InChIInChI=1S/C13H22BrNO3/c1-18-13(17)11(14)9-15-12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyGTEDOJAGYACEHX-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.40
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-(cyclohexanecarbonylamino)propanoate
CID 103492560
N-(2-chloropropyl)cyclopentanecarboxamide
CID 114296250
N-(2-methylpropyl)cyclooctanecarboxamide
CID 65022959
N-(3-bromo-2-methylpropyl)cyclooctanecarboxamide
CID 114313551
N-(2-bromo-3-ethylpentyl)cyclohexanecarboxamide
CID 106288109
N-(2-chloro-3-methoxypropyl)cyclobutanecarboxamide
CID 114299025
N-(2-amino-3-hydroxybutyl)cycloheptanecarboxamide
CID 64539549
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
N-(2-amino-4-methylpentyl)cyclooctanecarboxamide
CID 107158623
N-methoxycyclopentanecarboxamide
CID 59130435
N-(4-bromo-2-methylbutyl)cyclopentanecarboxamide
CID 114316713

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate (CID 103492357) is methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate is COC(=O)C(Br)CNC(=O)C1CCCCCCC1.
What is the InChIKey of methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate?
The InChIKey is GTEDOJAGYACEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-18-13(17)11(14)9-15-12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate?
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate has a molecular weight of 320.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate is sourced from PubChem (CID 103492357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).