tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

C24H30BrNO8S — CID 58530296

IUPACtert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H30BrNO8S/c1-6-15-12-24(15,21(28)32-5)13-20(27)19-11-17(14-26(19)22(29)33-23(2,3)4)34-35(30,31)18-9-7-16(25)8-10-18/h6-10,15,17,19H,1,11-14H2,2-5H3/t15?,17-,19-,24+/m0/s1
InChIKeyNQRWBCMVOLSYKU-LMTDUNLZSA-N
MW572.47 g/mol
LogP3.86
Rot. Bonds8

About tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 58530296) has the molecular formula C24H30BrNO8S and a molecular weight of 572.47 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
PubChem CID58530296
Molecular FormulaC24H30BrNO8S
Molecular Weight572.47 g/mol
Exact Mass571.09
IUPAC Nametert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
SMILESC=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C24H30BrNO8S/c1-6-15-12-24(15,21(28)32-5)13-20(27)19-11-17(14-26(19)22(29)33-23(2,3)4)34-35(30,31)18-9-7-16(25)8-10-18/h6-10,15,17,19H,1,11-14H2,2-5H3/t15?,17-,19-,24+/m0/s1
InChIKeyNQRWBCMVOLSYKU-LMTDUNLZSA-N
XLogP3.86
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (CID 58530296) is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is NQRWBCMVOLSYKU-LMTDUNLZSA-N. The full InChI is InChI=1S/C24H30BrNO8S/c1-6-15-12-24(15,21(28)32-5)13-20(27)19-11-17(14-26(19)22(29)33-23(2,3)4)34-35(30,31)18-9-7-16(25)8-10-18/h6-10,15,17,19H,1,11-14H2,2-5H3/t15?,17-,19-,24+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 572.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58530296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).