tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate

C22H29NO5 — CID 155562690

IUPACtert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate
SMILESCCCC(C)/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H29NO5/c1-6-10-14(2)18(24)17-19(25)16(13-15-11-8-7-9-12-15)23(20(17)26)21(27)28-22(3,4)5/h7-9,11-12,14,16,24H,6,10,13H2,1-5H3/b18-17+/t14?,16-/m0/s1
InChIKeyMYRIIKFADJUKJF-YWNLOAIZSA-N
MW387.48 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate

tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate (PubChem CID 155562690) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate
PubChem CID155562690
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate
SMILESCCCC(C)/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H29NO5/c1-6-10-14(2)18(24)17-19(25)16(13-15-11-8-7-9-12-15)23(20(17)26)21(27)28-22(3,4)5/h7-9,11-12,14,16,24H,6,10,13H2,1-5H3/b18-17+/t14?,16-/m0/s1
InChIKeyMYRIIKFADJUKJF-YWNLOAIZSA-N
XLogP4.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate (CID 155562690) is tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate is CCCC(C)/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is MYRIIKFADJUKJF-YWNLOAIZSA-N. The full InChI is InChI=1S/C22H29NO5/c1-6-10-14(2)18(24)17-19(25)16(13-15-11-8-7-9-12-15)23(20(17)26)21(27)28-22(3,4)5/h7-9,11-12,14,16,24H,6,10,13H2,1-5H3/b18-17+/t14?,16-/m0/s1.
What are the key properties of tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate?
tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4E)-2-benzyl-4-(1-hydroxy-2-methylpentylidene)-3,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 155562690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).