ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide

C10H18BrNO2 — CID 10858329

IUPACethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide
SMILESCCOC(=O)[C@@H]1C[N+]2(C)CC[C@@H]1C2.[Br-]
InChIInChI=1S/C10H18NO2.BrH/c1-3-13-10(12)9-7-11(2)5-4-8(9)6-11;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9-,11?;/m1./s1
InChIKeyDEOCVVFSIPWIPI-FRGPAYMJSA-M
MW264.16 g/mol
LogP-2.35
Rot. Bonds2

About ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide

ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide (PubChem CID 10858329) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide
PubChem CID10858329
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Nameethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide
SMILESCCOC(=O)[C@@H]1C[N+]2(C)CC[C@@H]1C2.[Br-]
InChIInChI=1S/C10H18NO2.BrH/c1-3-13-10(12)9-7-11(2)5-4-8(9)6-11;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9-,11?;/m1./s1
InChIKeyDEOCVVFSIPWIPI-FRGPAYMJSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide?
The IUPAC name of ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide (CID 10858329) is ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide.
What is the SMILES notation for ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide?
The canonical SMILES for ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide is CCOC(=O)[C@@H]1C[N+]2(C)CC[C@@H]1C2.[Br-].
What is the InChIKey of ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide?
The InChIKey is DEOCVVFSIPWIPI-FRGPAYMJSA-M. The full InChI is InChI=1S/C10H18NO2.BrH/c1-3-13-10(12)9-7-11(2)5-4-8(9)6-11;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9-,11?;/m1./s1.
What are the key properties of ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide?
ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide has a molecular weight of 264.16 g/mol, XLogP of -2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide is sourced from PubChem (CID 10858329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).