methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate

C14H26BrNO4 — CID 10991759

IUPACmethyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
SMILESCCCCCCC[C@@H](NC(=O)OCC)[C@@H](Br)C(=O)OC
InChIInChI=1S/C14H26BrNO4/c1-4-6-7-8-9-10-11(12(15)13(17)19-3)16-14(18)20-5-2/h11-12H,4-10H2,1-3H3,(H,16,18)/t11-,12-/m1/s1
InChIKeyZFRGGMNJHDCJNM-VXGBXAGGSA-N
MW352.27 g/mol
LogP3.40
Rot. Bonds10

About methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate

methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate (PubChem CID 10991759) has the molecular formula C14H26BrNO4 and a molecular weight of 352.27 g/mol. Its IUPAC name is methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
PubChem CID10991759
Molecular FormulaC14H26BrNO4
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Namemethyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
SMILESCCCCCCC[C@@H](NC(=O)OCC)[C@@H](Br)C(=O)OC
InChIInChI=1S/C14H26BrNO4/c1-4-6-7-8-9-10-11(12(15)13(17)19-3)16-14(18)20-5-2/h11-12H,4-10H2,1-3H3,(H,16,18)/t11-,12-/m1/s1
InChIKeyZFRGGMNJHDCJNM-VXGBXAGGSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl (2S)-2-bromotetradecanoate
CID 95858647
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate
CID 121010928
methyl 2-sulfanylundecanoate
CID 90343263
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
pentadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723089
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
hexadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723079

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate?
The IUPAC name of methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate (CID 10991759) is methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate.
What is the SMILES notation for methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate?
The canonical SMILES for methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate is CCCCCCC[C@@H](NC(=O)OCC)[C@@H](Br)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate?
The InChIKey is ZFRGGMNJHDCJNM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H26BrNO4/c1-4-6-7-8-9-10-11(12(15)13(17)19-3)16-14(18)20-5-2/h11-12H,4-10H2,1-3H3,(H,16,18)/t11-,12-/m1/s1.
What are the key properties of methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate?
methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate has a molecular weight of 352.27 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate is sourced from PubChem (CID 10991759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).