methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride

C16H23ClN2O2 — CID 120907762

IUPACmethyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CN2CCC3(CCNC3)C2)c1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-20-15(19)14-4-2-3-13(9-14)10-18-8-6-16(12-18)5-7-17-11-16;/h2-4,9,17H,5-8,10-12H2,1H3;1H
InChIKeyIZIFPVCMCVTONR-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.08
Rot. Bonds3

About methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride

methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride (PubChem CID 120907762) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride
PubChem CID120907762
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CN2CCC3(CCNC3)C2)c1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-20-15(19)14-4-2-3-13(9-14)10-18-8-6-16(12-18)5-7-17-11-16;/h2-4,9,17H,5-8,10-12H2,1H3;1H
InChIKeyIZIFPVCMCVTONR-UHFFFAOYSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,7-diazaspiro[4.4]nonan-2-yl)benzoate
CID 117028734
4-chloro-N-[3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]benzamide;hydrochloride
CID 120907861
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038611
methyl 5-[[(5R)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-2-hydroxybenzoate
CID 95206949
(5R)-2-benzyl-2,7-diazaspiro[4.4]nonane
CID 34178522
2-chloro-N-[3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)phenyl]benzamide;hydrochloride
CID 120907723
2-benzyl-2,7-diazaspiro[4.4]nonane;methanamine
CID 142253116
2-[(3-chloro-4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908725
2-[(3-pyridin-2-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908518
2-[(3-fluoro-4-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908775
3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-methoxyphenol
CID 120908197
methyl 5-(2,8-diazaspiro[4.5]decan-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 120907305

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride?
The IUPAC name of methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride (CID 120907762) is methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride is COC(=O)c1cccc(CN2CCC3(CCNC3)C2)c1.Cl.
What is the InChIKey of methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride?
The InChIKey is IZIFPVCMCVTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-20-15(19)14-4-2-3-13(9-14)10-18-8-6-16(12-18)5-7-17-11-16;/h2-4,9,17H,5-8,10-12H2,1H3;1H.
What are the key properties of methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride?
methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 120907762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).