methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate

C29H32N2O2 — CID 67825948

IUPACmethyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3/t26-,27+,28+/m0/s1
InChIKeyYNEFXNYKBSNLLD-UPRLRBBYSA-N
MW440.59 g/mol
LogP4.86
Rot. Bonds7

About methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate

methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate (PubChem CID 67825948) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
PubChem CID67825948
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Namemethyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)cc1
InChIInChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3/t26-,27+,28+/m0/s1
InChIKeyYNEFXNYKBSNLLD-UPRLRBBYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate with MolForge

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Related Compounds

(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759
N-benzyl-2-(2-methyl-1-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 57230995
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811737
(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825521
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
CID 54348412

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The IUPAC name of methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate (CID 67825948) is methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The canonical SMILES for methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate is COC(=O)c1ccc([C@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)cc1.
What is the InChIKey of methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
The InChIKey is YNEFXNYKBSNLLD-UPRLRBBYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-33-29(32)25-14-12-23(13-15-25)26(22-10-6-3-7-11-22)28-27(24-16-18-31(28)19-17-24)30-20-21-8-4-2-5-9-21/h2-15,24,26-28,30H,16-20H2,1H3/t26-,27+,28+/m0/s1.
What are the key properties of methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate?
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate has a molecular weight of 440.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate is sourced from PubChem (CID 67825948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).