ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H31ClN2O2 — CID 58772346

IUPACethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@@H]1CC(N1CCC(c3cc(Cl)ccc3C)CC1)C2
InChIInChI=1S/C22H31ClN2O2/c1-3-27-22(26)25-18-6-7-19(25)14-20(13-18)24-10-8-16(9-11-24)21-12-17(23)5-4-15(21)2/h4-5,12,16,18-20H,3,6-11,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyCMIVKOLXKNRJKZ-RTBURBONSA-N
MW390.96 g/mol
LogP4.98
Rot. Bonds3

About ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58772346) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58772346
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Nameethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@@H]1CC(N1CCC(c3cc(Cl)ccc3C)CC1)C2
InChIInChI=1S/C22H31ClN2O2/c1-3-27-22(26)25-18-6-7-19(25)14-20(13-18)24-10-8-16(9-11-24)21-12-17(23)5-4-15(21)2/h4-5,12,16,18-20H,3,6-11,13-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyCMIVKOLXKNRJKZ-RTBURBONSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58772346) is ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@@H]1CC(N1CCC(c3cc(Cl)ccc3C)CC1)C2.
What is the InChIKey of ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CMIVKOLXKNRJKZ-RTBURBONSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-3-27-22(26)25-18-6-7-19(25)14-20(13-18)24-10-8-16(9-11-24)21-12-17(23)5-4-15(21)2/h4-5,12,16,18-20H,3,6-11,13-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 390.96 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58772346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).