ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22ClNO2 — CID 69427733

IUPACethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cccc(Cl)c1)N2C
InChIInChI=1S/C17H22ClNO2/c1-3-21-17(20)16-14(11-5-4-6-12(18)9-11)10-13-7-8-15(16)19(13)2/h4-6,9,13-16H,3,7-8,10H2,1-2H3/t13?,14-,15?,16-/m1/s1
InChIKeyNZKLYNZZDNPFBQ-GYTBAZASSA-N
MW307.82 g/mol
LogP3.47
Rot. Bonds3

About ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 69427733) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID69427733
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nameethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cccc(Cl)c1)N2C
InChIInChI=1S/C17H22ClNO2/c1-3-21-17(20)16-14(11-5-4-6-12(18)9-11)10-13-7-8-15(16)19(13)2/h4-6,9,13-16H,3,7-8,10H2,1-2H3/t13?,14-,15?,16-/m1/s1
InChIKeyNZKLYNZZDNPFBQ-GYTBAZASSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 69427733) is ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(C[C@@H]1c1cccc(Cl)c1)N2C.
What is the InChIKey of ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NZKLYNZZDNPFBQ-GYTBAZASSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-3-21-17(20)16-14(11-5-4-6-12(18)9-11)10-13-7-8-15(16)19(13)2/h4-6,9,13-16H,3,7-8,10H2,1-2H3/t13?,14-,15?,16-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 69427733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).