methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate

C21H27Cl2N3O3 — CID 46237584

IUPACmethyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18+,19+/m0/s1
InChIKeyOMVSGZSRXSCVQR-KFKAGJAMSA-N
MW440.37 g/mol
LogP3.44
Rot. Bonds3

About methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate

methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 46237584) has the molecular formula C21H27Cl2N3O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID46237584
Molecular FormulaC21H27Cl2N3O3
Molecular Weight440.37 g/mol
Exact Mass439.14
IUPAC Namemethyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCOC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18+,19+/m0/s1
InChIKeyOMVSGZSRXSCVQR-KFKAGJAMSA-N
XLogP3.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate with MolForge

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Related Compounds

ethyl (4aS,5R,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 86581278
1-[(4aR,8R,8aR)-4-methyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581567
methyl (3R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
CID 169210737
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 18930457
4-[4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-4-oxobutanoic acid
CID 68776205
1-[(4aS,8R)-4-methyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 138712809
1-[(4aR,8R,8aS)-4-butyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 86581568
1-(4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 68777946
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
2-[(4aS,8R,8aR)-1-[2-(3,4-dichlorophenyl)acetyl]-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-4-yl]acetamide
CID 167684044
1-[(4aS,8aR)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 165381939
1-[(4aR,8S,8aS)-4-benzyl-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 158912756

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 46237584) is methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate is COC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is OMVSGZSRXSCVQR-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3/c1-29-21(28)25-13-19-18(24-8-2-3-9-24)7-5-15(25)12-26(19)20(27)11-14-4-6-16(22)17(23)10-14/h4,6,10,15,18-19H,2-3,5,7-9,11-13H2,1H3/t15-,18+,19+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate?
methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-8-[2-(3,4-dichlorophenyl)acetyl]-2-pyrrolidin-1-yl-6,8-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 46237584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).