(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one

C20H20ClNO — CID 129404690

IUPAC(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)[C@H]1[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-19H,10-13H2/t18-,19+/m1/s1
InChIKeyGZYRHDWIPQORQX-MOPGFXCFSA-N
MW325.84 g/mol
LogP4.14
Rot. Bonds3

About (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one

(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 129404690) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID129404690
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)[C@H]1[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-19H,10-13H2/t18-,19+/m1/s1
InChIKeyGZYRHDWIPQORQX-MOPGFXCFSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
CID 162206182
2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 20762194
(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 54299273
(2R)-2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 6934092
2-[(4-chlorophenyl)sulfanylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 2822094
2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
CID 19811860
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57394152
[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)amino]-[4-(trifluoromethyl)phenyl]methanol
CID 57208678
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine
CID 19811738
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
1-benzhydryl-4-chlorobenzene
CID 13050205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one (CID 129404690) is (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)[C@H]1[C@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is GZYRHDWIPQORQX-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-19H,10-13H2/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one?
(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 325.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 129404690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).