[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

C18H24N2O — CID 98175322

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H24N2O/c1-13-4-7-17(19-8-2-3-9-19)16(10-13)18(21)20-12-14-5-6-15(20)11-14/h4,7,10,14-15H,2-3,5-6,8-9,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyMRBKKFGPKJCISW-GJZGRUSLSA-N
MW284.40 g/mol
LogP3.22
Rot. Bonds2

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 98175322) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID98175322
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
SMILESCc1ccc(N2CCCC2)c(C(=O)N2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H24N2O/c1-13-4-7-17(19-8-2-3-9-19)16(10-13)18(21)20-12-14-5-6-15(20)11-14/h4,7,10,14-15H,2-3,5-6,8-9,11-12H2,1H3/t14-,15-/m0/s1
InChIKeyMRBKKFGPKJCISW-GJZGRUSLSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750
(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 54976231
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72877934
1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823
[(3aS,7aR)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 166314898
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65372164
2-(4-aminopiperidin-1-yl)-5-methylbenzoic acid
CID 55082978
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone (CID 98175322) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is Cc1ccc(N2CCCC2)c(C(=O)N2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is MRBKKFGPKJCISW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-4-7-17(19-8-2-3-9-19)16(10-13)18(21)20-12-14-5-6-15(20)11-14/h4,7,10,14-15H,2-3,5-6,8-9,11-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 284.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 98175322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).