[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate

C18H23Cl2NO3 — CID 11924532

IUPAC[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2c(Cl)cccc2Cl)CCC[C@@H]1C
InChIInChI=1S/C18H23Cl2NO3/c1-10-6-4-9-15(11(10)2)21-17(22)12(3)24-18(23)16-13(19)7-5-8-14(16)20/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H,21,22)/t10-,11+,12+,15-/m0/s1
InChIKeyGTOYBSDZKYAPSS-YFCNSXCBSA-N
MW372.29 g/mol
LogP4.48
Rot. Bonds4

About [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate

[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate (PubChem CID 11924532) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
PubChem CID11924532
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Name[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2c(Cl)cccc2Cl)CCC[C@@H]1C
InChIInChI=1S/C18H23Cl2NO3/c1-10-6-4-9-15(11(10)2)21-17(22)12(3)24-18(23)16-13(19)7-5-8-14(16)20/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H,21,22)/t10-,11+,12+,15-/m0/s1
InChIKeyGTOYBSDZKYAPSS-YFCNSXCBSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820651
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 11930737
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 11928588
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 11908881
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907804
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907802

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The IUPAC name of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate (CID 11924532) is [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate is C[C@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2c(Cl)cccc2Cl)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The InChIKey is GTOYBSDZKYAPSS-YFCNSXCBSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-10-6-4-9-15(11(10)2)21-17(22)12(3)24-18(23)16-13(19)7-5-8-14(16)20/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H,21,22)/t10-,11+,12+,15-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate has a molecular weight of 372.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 11924532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).