3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C16H21ClN2O2 — CID 22896750

IUPAC3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H21ClN2O2/c1-19-12-6-7-14(19)15(16(21)18-9-20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15,20H,6-9H2,1H3,(H,18,21)
InChIKeyMNGVDWYOFWLFNF-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.97
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 22896750) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID22896750
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H21ClN2O2/c1-19-12-6-7-14(19)15(16(21)18-9-20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15,20H,6-9H2,1H3,(H,18,21)
InChIKeyMNGVDWYOFWLFNF-UHFFFAOYSA-N
XLogP1.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-methoxy-N,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896752
(3S,5R)-3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 44295882
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-pyrrolidin-1-yl-methanone
CID 44295887
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid amide
CID 9944706
[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 9996912
3-(4-chlorophenyl)-N,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 18931828
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-piperidin-1-yl-methanone
CID 22896740
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-isoxazolidin-2-yl-methanone
CID 22896741
[3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-morpholin-4-yl-methanone
CID 22896743
3-(4-chlorophenyl)-N-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896751
3-(4-chlorophenyl)-N,N,8-trimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896753
3-(4-chlorophenyl)-N,N-diethyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896754

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 22896750) is 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is MNGVDWYOFWLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-19-12-6-7-14(19)15(16(21)18-9-20)13(8-12)10-2-4-11(17)5-3-10/h2-5,12-15,20H,6-9H2,1H3,(H,18,21).
What are the key properties of 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 22896750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).