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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate
CID 71541206
tert-Butyl 2-(but-2-enoyl)pyrrolidine-1-carboxylate
CID 15307581
Tert-butyl 5-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 21578335
7-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hept-6-enoic acid
CID 57118825
tert-butyl (2S,4E)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 58938931
2-Tert-butyl-2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylic acid
CID 66993882
Tert-butyl 3-oxo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 67514115
Tert-butyl 2-(7-methoxy-7-oxohept-2-enyl)-3-oxopyrrolidine-1-carboxylate
CID 68416824
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
tert-butyl 3-oxo-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 175743399
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
CID 10019234
tert-butyl (2S)-2-[(E,3R)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
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).