[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

C22H29N3O3 — CID 11929452

IUPAC[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C22H29N3O3/c1-14-6-5-7-20(16(14)3)24-21(26)17(4)28-22(27)18-8-10-19(11-9-18)25-15(2)12-13-23-25/h8-14,16-17,20H,5-7H2,1-4H3,(H,24,26)/t14-,16-,17-,20+/m0/s1
InChIKeyVJZQZHUENQLDDB-JWWIWJDOSA-N
MW383.49 g/mol
LogP3.67
Rot. Bonds5

About [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate

[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 11929452) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID11929452
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCc1ccnn1-c1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C22H29N3O3/c1-14-6-5-7-20(16(14)3)24-21(26)17(4)28-22(27)18-8-10-19(11-9-18)25-15(2)12-13-23-25/h8-14,16-17,20H,5-7H2,1-4H3,(H,24,26)/t14-,16-,17-,20+/m0/s1
InChIKeyVJZQZHUENQLDDB-JWWIWJDOSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 11929455
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382268
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 11929431
[(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] pyridine-3-carboxylate
CID 11941098
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914640
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 11914639
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
N-(2-methylcyclohexyl)-4-(5-methylpyrazol-1-yl)benzamide
CID 46651476
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate (CID 11929452) is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is Cc1ccnn1-c1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is VJZQZHUENQLDDB-JWWIWJDOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14-6-5-7-20(16(14)3)24-21(26)17(4)28-22(27)18-8-10-19(11-9-18)25-15(2)12-13-23-25/h8-14,16-17,20H,5-7H2,1-4H3,(H,24,26)/t14-,16-,17-,20+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate?
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 11929452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).