propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H26ClNO2 — CID 59919801

IUPACpropan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cc(C2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)ccc1Cl
InChIInChI=1S/C19H26ClNO2/c1-11(2)23-19(22)18-15(10-14-6-8-17(18)21(14)4)13-5-7-16(20)12(3)9-13/h5,7,9,11,14-15,17-18H,6,8,10H2,1-4H3/t14-,15?,17?,18+/m1/s1
InChIKeyILJJCKKGFBUAOR-RYKRPPSOSA-N
MW335.88 g/mol
LogP4.17
Rot. Bonds3

About propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919801) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919801
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Namepropan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cc(C2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)ccc1Cl
InChIInChI=1S/C19H26ClNO2/c1-11(2)23-19(22)18-15(10-14-6-8-17(18)21(14)4)13-5-7-16(20)12(3)9-13/h5,7,9,11,14-15,17-18H,6,8,10H2,1-4H3/t14-,15?,17?,18+/m1/s1
InChIKeyILJJCKKGFBUAOR-RYKRPPSOSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919801) is propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1cc(C2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)ccc1Cl.
What is the InChIKey of propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ILJJCKKGFBUAOR-RYKRPPSOSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-11(2)23-19(22)18-15(10-14-6-8-17(18)21(14)4)13-5-7-16(20)12(3)9-13/h5,7,9,11,14-15,17-18H,6,8,10H2,1-4H3/t14-,15?,17?,18+/m1/s1.
What are the key properties of propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 335.88 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).