[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C23H33NO6S — CID 51672581

IUPAC[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H33NO6S/c1-16(2)20-11-6-17(3)14-21(20)30-22(25)15-29-23(26)18-7-9-19(10-8-18)31(27,28)24-12-4-5-13-24/h7-10,16-17,20-21H,4-6,11-15H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeyZJIOYVLMSBJFAF-DZFGPLHGSA-N
MW451.59 g/mol
LogP3.63
Rot. Bonds7

About [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 51672581) has the molecular formula C23H33NO6S and a molecular weight of 451.59 g/mol. Its IUPAC name is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID51672581
Molecular FormulaC23H33NO6S
Molecular Weight451.59 g/mol
Exact Mass451.20
IUPAC Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H33NO6S/c1-16(2)20-11-6-17(3)14-21(20)30-22(25)15-29-23(26)18-7-9-19(10-8-18)31(27,28)24-12-4-5-13-24/h7-10,16-17,20-21H,4-6,11-15H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeyZJIOYVLMSBJFAF-DZFGPLHGSA-N
XLogP3.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate 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

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25046647
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 24653200
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 42524166
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 51672581) is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZJIOYVLMSBJFAF-DZFGPLHGSA-N. The full InChI is InChI=1S/C23H33NO6S/c1-16(2)20-11-6-17(3)14-21(20)30-22(25)15-29-23(26)18-7-9-19(10-8-18)31(27,28)24-12-4-5-13-24/h7-10,16-17,20-21H,4-6,11-15H2,1-3H3/t17-,20-,21+/m0/s1.
What are the key properties of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 451.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 51672581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).