(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H30N2O2 — CID 10570948

IUPAC(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC(c2ccccc2)C1)N1CCCC1
InChIInChI=1S/C23H30N2O2/c26-22(19-14-18(15-19)16-6-2-1-3-7-16)25-20-10-8-17(9-11-20)21(25)23(27)24-12-4-5-13-24/h1-3,6-7,17-21H,4-5,8-15H2/t17?,18?,19?,20?,21-/m0/s1
InChIKeyKMLGDAMISZWREF-ALAWOQLPSA-N
MW366.51 g/mol
LogP3.57
Rot. Bonds3

About (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 10570948) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID10570948
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC(c2ccccc2)C1)N1CCCC1
InChIInChI=1S/C23H30N2O2/c26-22(19-14-18(15-19)16-6-2-1-3-7-16)25-20-10-8-17(9-11-20)21(25)23(27)24-12-4-5-13-24/h1-3,6-7,17-21H,4-5,8-15H2/t17?,18?,19?,20?,21-/m0/s1
InChIKeyKMLGDAMISZWREF-ALAWOQLPSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 10570948) is (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC(c2ccccc2)C1)N1CCCC1.
What is the InChIKey of (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is KMLGDAMISZWREF-ALAWOQLPSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-22(19-14-18(15-19)16-6-2-1-3-7-16)25-20-10-8-17(9-11-20)21(25)23(27)24-12-4-5-13-24/h1-3,6-7,17-21H,4-5,8-15H2/t17?,18?,19?,20?,21-/m0/s1.
What are the key properties of (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylcyclobutyl)-[(3S)-3-(pyrrolidine-1-carbonyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 10570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).