[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H23ClFNO2 — CID 10359867

IUPAC[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC[C@@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIInChI=1S/C18H23ClFNO2/c1-11(10-20)23-18(22)17-15(12-3-5-13(19)6-4-12)9-14-7-8-16(17)21(14)2/h3-6,11,14-17H,7-10H2,1-2H3/t11-,14?,15?,16?,17?/m0/s1
InChIKeyISWUXQKIYIOEJI-XNQNRAEJSA-N
MW339.84 g/mol
LogP3.81
Rot. Bonds4

About [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10359867) has the molecular formula C18H23ClFNO2 and a molecular weight of 339.84 g/mol. Its IUPAC name is [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10359867
Molecular FormulaC18H23ClFNO2
Molecular Weight339.84 g/mol
Exact Mass339.14
IUPAC Name[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC[C@@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIInChI=1S/C18H23ClFNO2/c1-11(10-20)23-18(22)17-15(12-3-5-13(19)6-4-12)9-14-7-8-16(17)21(14)2/h3-6,11,14-17H,7-10H2,1-2H3/t11-,14?,15?,16?,17?/m0/s1
InChIKeyISWUXQKIYIOEJI-XNQNRAEJSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Troparil
CID 170832
3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
CID 22896847
3-(3,4-Dichloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 9947230
Lbt-999
CID 57391708
8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 9881979
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
Rti-112
CID 9972515
(2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-8-methyl-8-azonia-bicyclo[3.2.1]octane
CID 9996581
(1R,2S,3R)-methyl 3-(3,4-dichlorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 11959453

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10359867) is [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is C[C@@H](CF)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C.
What is the InChIKey of [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ISWUXQKIYIOEJI-XNQNRAEJSA-N. The full InChI is InChI=1S/C18H23ClFNO2/c1-11(10-20)23-18(22)17-15(12-3-5-13(19)6-4-12)9-14-7-8-16(17)21(14)2/h3-6,11,14-17H,7-10H2,1-2H3/t11-,14?,15?,16?,17?/m0/s1.
What are the key properties of [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
[(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 339.84 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-fluoropropan-2-yl] 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10359867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).