[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate

C17H21Cl2NO3 — CID 2435807

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-8-12(18)6-7-14(13)19/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m0/s1
InChIKeyCNZWJJMHMBLILM-ZIBATOQPSA-N
MW358.27 g/mol
LogP4.09
Rot. Bonds4

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 2435807) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID2435807
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-8-12(18)6-7-14(13)19/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m0/s1
InChIKeyCNZWJJMHMBLILM-ZIBATOQPSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 6597417
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 2624406
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 41166521
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
5-chloro-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 9362464
5-chloro-2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 11939659
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate (CID 2435807) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is CNZWJJMHMBLILM-ZIBATOQPSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-10-4-3-5-15(11(10)2)20-16(21)9-23-17(22)13-8-12(18)6-7-14(13)19/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,20,21)/t10-,11-,15+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 358.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 2435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).