(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate

C15H18ClNO2 — CID 13089684

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate
SMILESCN1C2CCC1CC(OC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyUFYVJVZKHDCQOH-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.12
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate (PubChem CID 13089684) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate
PubChem CID13089684
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate
SMILESCN1C2CCC1CC(OC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3
InChIKeyUFYVJVZKHDCQOH-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tropanserin
CID 68600
Piperalin
CID 18996
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
Piperocaine
CID 10782
Bemesetron (USAN/INN)
CID 671690
Piperocaine Hydrochloride
CID 10781
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
[(1r,5s)-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 11458897
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 3,5-dichlorobenzoate
CID 1683
4-Piperidinol, 1-methyl-, benzoate, hydrochloride
CID 218206
[(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245679

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate (CID 13089684) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate is CN1C2CCC1CC(OC(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate?
The InChIKey is UFYVJVZKHDCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate has a molecular weight of 279.77 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-chlorobenzoate is sourced from PubChem (CID 13089684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).