1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H21NO5 — CID 10945947

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyLAKCZWXMQPWQJK-UWVGGRQHSA-N
MW283.32 g/mol
LogP1.89
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 10945947) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID10945947
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1
InChIKeyLAKCZWXMQPWQJK-UWVGGRQHSA-N
XLogP1.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-tert-butyl 2-ethyl 4-allyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287387
(E)-4-((3R,5S)-1-(tert-butoxycarbonyl)-5-(ethoxycarbonyl)-2-oxopyrrolidin-3-yl)but-2-enoic acid
CID 5287388
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 18446445
(2R,4S)-2-allyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 68679444
1-O-tert-butyl 2-O-methyl (2R)-3-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 69433768
4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 69468658
4-Allyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470516
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91351621
1-O-tert-butyl 2-O-methyl (2S,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 101423753
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 101423754

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 10945947) is 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LAKCZWXMQPWQJK-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21NO5/c1-6-7-9-8-10(12(17)19-5)15(11(9)16)13(18)20-14(2,3)4/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10945947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).