[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C18H22ClNO3 — CID 11916628

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22ClNO3/c1-11-6-15(19)4-5-16(11)20-17(21)10-23-18(22)9-14-8-12-2-3-13(14)7-12/h4-6,12-14H,2-3,7-10H2,1H3,(H,20,21)/t12-,13+,14+/m0/s1
InChIKeyWSIQMQHAWRNRRC-BFHYXJOUSA-N
MW335.83 g/mol
LogP3.96
Rot. Bonds5

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11916628) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11916628
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H22ClNO3/c1-11-6-15(19)4-5-16(11)20-17(21)10-23-18(22)9-14-8-12-2-3-13(14)7-12/h4-6,12-14H,2-3,7-10H2,1H3,(H,20,21)/t12-,13+,14+/m0/s1
InChIKeyWSIQMQHAWRNRRC-BFHYXJOUSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916816
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18313529
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23765081
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916634
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916843
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916679

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11916628) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1cc(Cl)ccc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is WSIQMQHAWRNRRC-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-11-6-15(19)4-5-16(11)20-17(21)10-23-18(22)9-14-8-12-2-3-13(14)7-12/h4-6,12-14H,2-3,7-10H2,1H3,(H,20,21)/t12-,13+,14+/m0/s1.
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 335.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11916628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).