[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate

C19H27ClN2O2 — CID 10473109

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate
SMILESCCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2/c1-4-18(22(3)14-7-5-13(20)6-8-14)19(23)24-17-11-15-9-10-16(12-17)21(15)2/h5-8,15-18H,4,9-12H2,1-3H3/t15-,16+,17?,18?
InChIKeyABANHPVMOWARPS-OQSMONGASA-N
MW350.89 g/mol
LogP3.72
Rot. Bonds5

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate (PubChem CID 10473109) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate
PubChem CID10473109
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate
SMILESCCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2/c1-4-18(22(3)14-7-5-13(20)6-8-14)19(23)24-17-11-15-9-10-16(12-17)21(15)2/h5-8,15-18H,4,9-12H2,1-3H3/t15-,16+,17?,18?
InChIKeyABANHPVMOWARPS-OQSMONGASA-N
XLogP3.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate (CID 10473109) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate is CCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)N(C)c1ccc(Cl)cc1.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate?
The InChIKey is ABANHPVMOWARPS-OQSMONGASA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-4-18(22(3)14-7-5-13(20)6-8-14)19(23)24-17-11-15-9-10-16(12-17)21(15)2/h5-8,15-18H,4,9-12H2,1-3H3/t15-,16+,17?,18?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate has a molecular weight of 350.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate is sourced from PubChem (CID 10473109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).