methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate

C14H23NO4 — CID 15516707

IUPACmethyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(=O)OC
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-11(9-15(10)13(17)18-5)19-12(16)14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m0/s1
InChIKeyMCIHGOWZSXOOKH-WDEREUQCSA-N
MW269.34 g/mol
LogP2.36
Rot. Bonds3

About methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate

methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 15516707) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID15516707
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(=O)OC
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-11(9-15(10)13(17)18-5)19-12(16)14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m0/s1
InChIKeyMCIHGOWZSXOOKH-WDEREUQCSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 11391500
methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 135040870
[(3R,5S)-1-acetyl-5-prop-2-enylpyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 164683830
methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
CID 11436380
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
methyl (2R,3R,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160372
methyl (2S,3S,4S)-4-acetyloxy-3-iodo-2-prop-2-enylpyrrolidine-1-carboxylate
CID 101160374
tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 10061618
tert-butyl (4R,5S)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10784412
tert-butyl (4S,5R)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 10832056
[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
CID 11300502
tert-butyl (4S,5S)-5-but-3-enyl-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 15427959

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate (CID 15516707) is methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1C[C@@H](OC(=O)C(C)(C)C)CN1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is MCIHGOWZSXOOKH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-7-10-8-11(9-15(10)13(17)18-5)19-12(16)14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m0/s1.
What are the key properties of methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 15516707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).