tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate

C14H23NO4 — CID 10061618

IUPACtert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H](OC(C)=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-12(18-10(2)16)11-8-7-9-15(11)13(17)19-14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1
InChIKeyWAGCFEHEIUFGIJ-NWDGAFQWSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 10061618) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID10061618
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H](OC(C)=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-12(18-10(2)16)11-8-7-9-15(11)13(17)19-14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1
InChIKeyWAGCFEHEIUFGIJ-NWDGAFQWSA-N
XLogP2.50
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 ≤ 52.50
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,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
Methyl (E)-6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-hexenoate
CID 67404444
Methyl 6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)hexenoate
CID 67405408
tert-butyl (2S,4S)-4-fluoro-2-(hex-5-enoxymethyl)pyrrolidine-1-carboxylate
CID 141053667
tert-butyl (2R)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 24885284
tert-butyl (2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101854924
tert-butyl (2S)-2-(1-acetyloxybut-3-enyl)-5-ethoxypyrrolidine-1-carboxylate
CID 135013620
ethyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 11172483
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
tert-butyl (4S,5S)-5-ethenyl-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11369600
Tert-butyl 2,2-dimethyl-5-(prop-2-enoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 53804525
tert-butyl (4R)-4-(1-acetyloxy-2-methylprop-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57178765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate (CID 10061618) is tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate is C=C[C@@H](OC(C)=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is WAGCFEHEIUFGIJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-12(18-10(2)16)11-8-7-9-15(11)13(17)19-14(3,4)5/h6,11-12H,1,7-9H2,2-5H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-acetyloxyprop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).