chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate

C10H16ClNO2 — CID 164660409

IUPACchloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCCl)N1CC2CCCC(C2)C1
InChIInChI=1S/C10H16ClNO2/c11-7-14-10(13)12-5-8-2-1-3-9(4-8)6-12/h8-9H,1-7H2
InChIKeyVBXRMCRCMKUZND-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.44
Rot. Bonds1

About chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate

chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 164660409) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namechloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID164660409
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Namechloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCCl)N1CC2CCCC(C2)C1
InChIInChI=1S/C10H16ClNO2/c11-7-14-10(13)12-5-8-2-1-3-9(4-8)6-12/h8-9H,1-7H2
InChIKeyVBXRMCRCMKUZND-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 164660397
chloromethyl 3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164660446
[2-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]urea
CID 131915772
aminomethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 135346409
N-methyl-3-azabicyclo[3.3.1]nonane-3-carboxamide
CID 130479696
ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 67270917
1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(cyclopentylamino)ethanone
CID 114196416
2-chloro-1-[7-(2-chloroacetyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 15535051
methyl 8-azabicyclo[4.3.2]undecane-8-carboxylate
CID 90845104
3-azabicyclo[3.3.1]nonan-3-yl-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 171153397
methyl 2-(3-azabicyclo[3.3.1]nonan-3-yl)propanoate
CID 130479743
chloromethyl (2R)-2-methylpiperidine-1-carboxylate
CID 89037261

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 164660409) is chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate is O=C(OCCl)N1CC2CCCC(C2)C1.
What is the InChIKey of chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is VBXRMCRCMKUZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c11-7-14-10(13)12-5-8-2-1-3-9(4-8)6-12/h8-9H,1-7H2.
What are the key properties of chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate?
chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 217.70 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 164660409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).