trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C14H22O4 — CID 13253938

IUPACtrans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C=C\[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O4/c1-13(2,3)18-12(16)11-9(14(11,4)5)7-8-10(15)17-6/h7-9,11H,1-6H3/b8-7-/t9-,11-/m0/s1
InChIKeyWCXPNVWUUIPYSG-PVRKFNRASA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds3

About trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13253938) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13253938
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametrans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C=C\[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O4/c1-13(2,3)18-12(16)11-9(14(11,4)5)7-8-10(15)17-6/h7-9,11H,1-6H3/b8-7-/t9-,11-/m0/s1
InChIKeyWCXPNVWUUIPYSG-PVRKFNRASA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 13253938) is trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)/C=C\[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WCXPNVWUUIPYSG-PVRKFNRASA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2,3)18-12(16)11-9(14(11,4)5)7-8-10(15)17-6/h7-9,11H,1-6H3/b8-7-/t9-,11-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13253938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).