tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate

C14H23NO5 — CID 163952145

IUPACtert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CC(=C(O)O)N(C(=O)OC(C)(C)C)C1OC
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-10(12(16)17)15(11(9)19-5)13(18)20-14(2,3)4/h6,9,11,16-17H,1,7-8H2,2-5H3
InChIKeySAGIXFZTIWSMHX-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 163952145) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID163952145
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CC(=C(O)O)N(C(=O)OC(C)(C)C)C1OC
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-10(12(16)17)15(11(9)19-5)13(18)20-14(2,3)4/h6,9,11,16-17H,1,7-8H2,2-5H3
InChIKeySAGIXFZTIWSMHX-UHFFFAOYSA-N
XLogP3.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
tert-butyl 3-formyloxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 130367334
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl 3-ethyl-2-(methoxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 142237925
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (3S,5R)-3,5-bis(ethenyl)-2-oxopyrrolidine-1-carboxylate
CID 101410913
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate (CID 163952145) is tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CC(=C(O)O)N(C(=O)OC(C)(C)C)C1OC.
What is the InChIKey of tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is SAGIXFZTIWSMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-7-9-8-10(12(16)17)15(11(9)19-5)13(18)20-14(2,3)4/h6,9,11,16-17H,1,7-8H2,2-5H3.
What are the key properties of tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163952145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).