[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate

C19H24N2O3 — CID 11928588

IUPAC[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H24N2O3/c1-12-6-4-9-17(13(12)2)21-18(22)14(3)24-19(23)16-8-5-7-15(10-16)11-20/h5,7-8,10,12-14,17H,4,6,9H2,1-3H3,(H,21,22)/t12-,13-,14-,17-/m1/s1
InChIKeyXPKNYWUSJNLOPW-VMUDFCTBSA-N
MW328.41 g/mol
LogP3.04
Rot. Bonds4

About [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate

[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate (PubChem CID 11928588) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
PubChem CID11928588
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C19H24N2O3/c1-12-6-4-9-17(13(12)2)21-18(22)14(3)24-19(23)16-8-5-7-15(10-16)11-20/h5,7-8,10,12-14,17H,4,6,9H2,1-3H3,(H,21,22)/t12-,13-,14-,17-/m1/s1
InChIKeyXPKNYWUSJNLOPW-VMUDFCTBSA-N
XLogP3.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-2-(3-cyanophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929296
3-cyano-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920013
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 11932534
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11935435
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The IUPAC name of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate (CID 11928588) is [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate.
What is the SMILES notation for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The canonical SMILES for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate?
The InChIKey is XPKNYWUSJNLOPW-VMUDFCTBSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12-6-4-9-17(13(12)2)21-18(22)14(3)24-19(23)16-8-5-7-15(10-16)11-20/h5,7-8,10,12-14,17H,4,6,9H2,1-3H3,(H,21,22)/t12-,13-,14-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate?
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate has a molecular weight of 328.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-cyanobenzoate is sourced from PubChem (CID 11928588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).