cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H22ClNO2 — CID 71095069

IUPACcyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3/t13?,15-,16?,17?/m1/s1
InChIKeyPEVLUPOSZDMKCG-QZGAQFJYSA-N
MW319.83 g/mol
LogP3.61
Rot. Bonds3

About cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71095069) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71095069
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Namecyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3/t13?,15-,16?,17?/m1/s1
InChIKeyPEVLUPOSZDMKCG-QZGAQFJYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.61
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-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71095069) is cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)OC1CC1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PEVLUPOSZDMKCG-QZGAQFJYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3/t13?,15-,16?,17?/m1/s1.
What are the key properties of cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 319.83 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71095069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).