tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate

C17H27NO5 — CID 66993881

IUPACtert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)CCC/C=C\CC1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13H,6,8-12H2,1-4H3/b7-5-
InChIKeyJAZYPGAFBSTKIO-ALCCZGGFSA-N
MW325.41 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate

tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate (PubChem CID 66993881) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate
PubChem CID66993881
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)CCC/C=C\CC1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13H,6,8-12H2,1-4H3/b7-5-
InChIKeyJAZYPGAFBSTKIO-ALCCZGGFSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 71541206
CID 71541206
CID 15307581
CID 15307581
CID 21578335
CID 21578335
CID 57118825
CID 57118825
CID 58938931
CID 58938931
CID 66993882
CID 66993882
CID 67514115
CID 67514115
CID 68416824
CID 68416824
CID 158301107
CID 158301107
CID 175743399
CID 175743399
CID 10019234
CID 10019234
CID 10064905
CID 10064905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate (CID 66993881) is tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate is COC(=O)CCC/C=C\CC1C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate?
The InChIKey is JAZYPGAFBSTKIO-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-12-11-14(19)13(18)9-7-5-6-8-10-15(20)22-4/h5,7,13H,6,8-12H2,1-4H3/b7-5-.
What are the key properties of tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 66993881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).