cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

C21H26N2O2 — CID 171679767

IUPACcyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H]1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-20(15-7-4-8-15)22-12-17-10-9-16(22)13-23(17)21(25)19-11-18(19)14-5-2-1-3-6-14/h1-3,5-6,15-19H,4,7-13H2/t16-,17-,18+,19-/m0/s1
InChIKeyNHOSDSOVXIPSRX-OKYOBFRVSA-N
MW338.45 g/mol
LogP2.79
Rot. Bonds3

About cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone

cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 171679767) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID171679767
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namecyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H]1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-20(15-7-4-8-15)22-12-17-10-9-16(22)13-23(17)21(25)19-11-18(19)14-5-2-1-3-6-14/h1-3,5-6,15-19H,4,7-13H2/t16-,17-,18+,19-/m0/s1
InChIKeyNHOSDSOVXIPSRX-OKYOBFRVSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Related Compounds

2-cyclopentylsulfanyl-1-[5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 167133817
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81482768
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
[(1S,3R)-3-aminocyclohexyl]-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 125135133
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
cis-(1R,3S)-N-cyclopropyl-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]cyclohexane-1-carboxamide
CID 124860014
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone (CID 171679767) is cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is O=C(C1CCC1)N1C[C@@H]2CC[C@H]1CN2C(=O)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is NHOSDSOVXIPSRX-OKYOBFRVSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-20(15-7-4-8-15)22-12-17-10-9-16(22)13-23(17)21(25)19-11-18(19)14-5-2-1-3-6-14/h1-3,5-6,15-19H,4,7-13H2/t16-,17-,18+,19-/m0/s1.
What are the key properties of cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone?
cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 171679767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).