cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C18H23NO3 — CID 110211728

IUPACcyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C18H23NO3/c1-21-15-6-8-16(9-7-15)22-11-17-13-4-5-14(10-13)19(17)18(20)12-2-3-12/h6-9,12-14,17H,2-5,10-11H2,1H3/t13?,14?,17-/m1/s1
InChIKeyACINBMDDXXEKON-MQBCKMQZSA-N
MW301.39 g/mol
LogP2.86
Rot. Bonds5

About cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 110211728) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID110211728
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namecyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C18H23NO3/c1-21-15-6-8-16(9-7-15)22-11-17-13-4-5-14(10-13)19(17)18(20)12-2-3-12/h6-9,12-14,17H,2-5,10-11H2,1H3/t13?,14?,17-/m1/s1
InChIKeyACINBMDDXXEKON-MQBCKMQZSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 110211728) is cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(OC[C@@H]2C3CCC(C3)N2C(=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ACINBMDDXXEKON-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-15-6-8-16(9-7-15)22-11-17-13-4-5-14(10-13)19(17)18(20)12-2-3-12/h6-9,12-14,17H,2-5,10-11H2,1H3/t13?,14?,17-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 301.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 110211728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).