(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H24N2O6S — CID 55935309

IUPAC(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C21H24N2O6S/c1-13-3-8-18(9-14(13)2)30(27,28)23-11-17(24)10-19(23)21(26)29-12-15-4-6-16(7-5-15)20(22)25/h3-9,17,19,24H,10-12H2,1-2H3,(H2,22,25)/t17?,19-/m0/s1
InChIKeyGKGYLAKXNUEIKE-NNBQYGFHSA-N
MW432.50 g/mol
LogP1.27
Rot. Bonds6

About (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55935309) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55935309
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C21H24N2O6S/c1-13-3-8-18(9-14(13)2)30(27,28)23-11-17(24)10-19(23)21(26)29-12-15-4-6-16(7-5-15)20(22)25/h3-9,17,19,24H,10-12H2,1-2H3,(H2,22,25)/t17?,19-/m0/s1
InChIKeyGKGYLAKXNUEIKE-NNBQYGFHSA-N
XLogP1.27
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307708
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928958
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-(1-adamantyl)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98688989
(1-butyltetrazol-5-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926188
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935438
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926819

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55935309) is (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)OCc2ccc(C(N)=O)cc2)cc1C.
What is the InChIKey of (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GKGYLAKXNUEIKE-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-3-8-18(9-14(13)2)30(27,28)23-11-17(24)10-19(23)21(26)29-12-15-4-6-16(7-5-15)20(22)25/h3-9,17,19,24H,10-12H2,1-2H3,(H2,22,25)/t17?,19-/m0/s1.
What are the key properties of (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55935309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).