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

C19H26ClNO2 — CID 91277045

IUPACpropan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cc([C@H]2C[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-PXVWFRPOSA-N
MW335.88 g/mol
LogP4.17
Rot. Bonds3

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

propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91277045) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91277045
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Namepropan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1cc([C@H]2C[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-PXVWFRPOSA-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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Related Compounds

propan-2-yl (2S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919801
methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732
propan-2-yl (1S,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98134036
methyl 3-(4-bromo-3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11291731
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919717
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71752056
ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427733
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
CID 10232220
CID 10232220

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91277045) is propan-2-yl (2S,3S,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,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1cc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)ccc1Cl.
What is the InChIKey of propan-2-yl (2S,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ILJJCKKGFBUAOR-PXVWFRPOSA-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,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl (2S,3S,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,3S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91277045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).