tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

C28H35ClN2O5Se — CID 11966431

IUPACtert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)[C@@H](CC[Se]c3ccc(Cl)cc3)[C@@H]2C)c1C
InChIInChI=1S/C28H35ClN2O5Se/c1-16-20(11-12-24(32)35-6)25(27(34)36-28(3,4)5)30-22(16)15-23-17(2)21(26(33)31-23)13-14-37-19-9-7-18(29)8-10-19/h7-10,15,17,21,30H,11-14H2,1-6H3,(H,31,33)/b23-15-/t17-,21-/m0/s1
InChIKeyFZXHFSOSQPOHCK-KZCPSJLXSA-N
MW594.01 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11966431) has the molecular formula C28H35ClN2O5Se and a molecular weight of 594.01 g/mol. Its IUPAC name is tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID11966431
Molecular FormulaC28H35ClN2O5Se
Molecular Weight594.01 g/mol
Exact Mass594.14
IUPAC Nametert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)[C@@H](CC[Se]c3ccc(Cl)cc3)[C@@H]2C)c1C
InChIInChI=1S/C28H35ClN2O5Se/c1-16-20(11-12-24(32)35-6)25(27(34)36-28(3,4)5)30-22(16)15-23-17(2)21(26(33)31-23)13-14-37-19-9-7-18(29)8-10-19/h7-10,15,17,21,30H,11-14H2,1-6H3,(H,31,33)/b23-15-/t17-,21-/m0/s1
InChIKeyFZXHFSOSQPOHCK-KZCPSJLXSA-N
XLogP4.60
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.01
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 11966431) is tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OC(C)(C)C)[nH]c(/C=C2\NC(=O)[C@@H](CC[Se]c3ccc(Cl)cc3)[C@@H]2C)c1C.
What is the InChIKey of tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is FZXHFSOSQPOHCK-KZCPSJLXSA-N. The full InChI is InChI=1S/C28H35ClN2O5Se/c1-16-20(11-12-24(32)35-6)25(27(34)36-28(3,4)5)30-22(16)15-23-17(2)21(26(33)31-23)13-14-37-19-9-7-18(29)8-10-19/h7-10,15,17,21,30H,11-14H2,1-6H3,(H,31,33)/b23-15-/t17-,21-/m0/s1.
What are the key properties of tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 594.01 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(Z)-[(3S,4S)-4-[2-(4-chlorophenyl)selanylethyl]-3-methyl-5-oxopyrrolidin-2-ylidene]methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11966431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).