methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate

C22H29N3O7S — CID 10600743

IUPACmethyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate
SMILESC=CCN1CC(=O)N([C@H]2C[C@H](C(=O)OC)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIInChI=1S/C22H29N3O7S/c1-4-6-12-32-17-7-9-18(10-8-17)33(29,30)24-14-16(13-19(24)21(27)31-3)25-20(26)15-23(11-5-2)22(25)28/h5,7-10,16,19H,2,4,6,11-15H2,1,3H3/t16-,19+/m0/s1
InChIKeyDGRBDJJORCKUOZ-QFBILLFUSA-N
MW479.56 g/mol
LogP1.62
Rot. Bonds10

About methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate

methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate (PubChem CID 10600743) has the molecular formula C22H29N3O7S and a molecular weight of 479.56 g/mol. Its IUPAC name is methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate
PubChem CID10600743
Molecular FormulaC22H29N3O7S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Namemethyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate
SMILESC=CCN1CC(=O)N([C@H]2C[C@H](C(=O)OC)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIInChI=1S/C22H29N3O7S/c1-4-6-12-32-17-7-9-18(10-8-17)33(29,30)24-14-16(13-19(24)21(27)31-3)25-20(26)15-23(11-5-2)22(25)28/h5,7-10,16,19H,2,4,6,11-15H2,1,3H3/t16-,19+/m0/s1
InChIKeyDGRBDJJORCKUOZ-QFBILLFUSA-N
XLogP1.62
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyrrolidine-2-carboxamide
CID 10549612
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-(5-hydroxy-2-oxo-3-propylimidazol-1-yl)pyrrolidine-2-carboxamide
CID 91931489
methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
CID 10550994
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
4-butyl-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-5-oxopiperazine-2-carboxamide
CID 10200090
(2R,4S)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-hydroxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 10742072
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate (CID 10600743) is methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate is C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)OC)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O.
What is the InChIKey of methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate?
The InChIKey is DGRBDJJORCKUOZ-QFBILLFUSA-N. The full InChI is InChI=1S/C22H29N3O7S/c1-4-6-12-32-17-7-9-18(10-8-17)33(29,30)24-14-16(13-19(24)21(27)31-3)25-20(26)15-23(11-5-2)22(25)28/h5,7-10,16,19H,2,4,6,11-15H2,1,3H3/t16-,19+/m0/s1.
What are the key properties of methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate?
methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-(4-butoxyphenyl)sulfonyl-4-(2,5-dioxo-3-prop-2-enylimidazolidin-1-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10600743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).