[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate

C19H24ClNO3 — CID 98297151

IUPAC[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H24ClNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3/t15-,19+/m0/s1
InChIKeyLYUQEIKRWNMEHP-HNAYVOBHSA-N
MW349.86 g/mol
LogP3.92
Rot. Bonds3

About [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate

[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate (PubChem CID 98297151) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
PubChem CID98297151
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H24ClNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3/t15-,19+/m0/s1
InChIKeyLYUQEIKRWNMEHP-HNAYVOBHSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(diethylamino)benzoate
CID 23961013
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-acetamidobenzoate
CID 4074971
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412518
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
CID 23965203
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
CID 50938293
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate (CID 98297151) is [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate?
The InChIKey is LYUQEIKRWNMEHP-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate?
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate has a molecular weight of 349.86 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 98297151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).