[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C24H29FN2O6S — CID 55926820

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H29FN2O6S/c1-4-26(13-18-6-5-7-19(25)11-18)23(29)15-33-24(30)22-12-20(28)14-27(22)34(31,32)21-9-8-16(2)17(3)10-21/h5-11,20,22,28H,4,12-15H2,1-3H3/t20?,22-/m0/s1
InChIKeyBCXUHPHQKSZXEZ-IAXKEJLGSA-N
MW492.57 g/mol
LogP2.16
Rot. Bonds8

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55926820) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55926820
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H29FN2O6S/c1-4-26(13-18-6-5-7-19(25)11-18)23(29)15-33-24(30)22-12-20(28)14-27(22)34(31,32)21-9-8-16(2)17(3)10-21/h5-11,20,22,28H,4,12-15H2,1-3H3/t20?,22-/m0/s1
InChIKeyBCXUHPHQKSZXEZ-IAXKEJLGSA-N
XLogP2.16
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925839
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(1-adamantyl)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98688989
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926200
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55926820) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BCXUHPHQKSZXEZ-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c1-4-26(13-18-6-5-7-19(25)11-18)23(29)15-33-24(30)22-12-20(28)14-27(22)34(31,32)21-9-8-16(2)17(3)10-21/h5-11,20,22,28H,4,12-15H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55926820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).