[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H32N2O6S — CID 55307673

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C22H32N2O6S/c1-14-9-10-19(11-15(14)2)31(28,29)24-13-18(25)12-20(24)22(27)30-16(3)21(26)23-17-7-5-4-6-8-17/h9-11,16-18,20,25H,4-8,12-13H2,1-3H3,(H,23,26)
InChIKeyQQHWXZQXOYYWKN-UHFFFAOYSA-N
MW452.57 g/mol
LogP1.81
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307673) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307673
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)NC2CCCCC2)cc1C
InChIInChI=1S/C22H32N2O6S/c1-14-9-10-19(11-15(14)2)31(28,29)24-13-18(25)12-20(24)22(27)30-16(3)21(26)23-17-7-5-4-6-8-17/h9-11,16-18,20,25H,4-8,12-13H2,1-3H3,(H,23,26)
InChIKeyQQHWXZQXOYYWKN-UHFFFAOYSA-N
XLogP1.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937769
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926728
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307719
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 27361268
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307733
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 51672474
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937636
[1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926821
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926020
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55929958

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307673) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OC(C)C(=O)NC2CCCCC2)cc1C.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is QQHWXZQXOYYWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-14-9-10-19(11-15(14)2)31(28,29)24-13-18(25)12-20(24)22(27)30-16(3)21(26)23-17-7-5-4-6-8-17/h9-11,16-18,20,25H,4-8,12-13H2,1-3H3,(H,23,26).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).