ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C17H27NO5 — CID 15541767

IUPACditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H27NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11-,12+/m1/s1
InChIKeyNTCJHQPBDPEAHW-NEPJUHHUSA-N
MW325.41 g/mol
LogP3.06
Rot. Bonds3

About ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 15541767) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID15541767
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H27NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11-,12+/m1/s1
InChIKeyNTCJHQPBDPEAHW-NEPJUHHUSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.06
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
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
(2S,4S)-1-tert-Butyl 2-methyl 4-allyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10945947
ditert-butyl (2S,4R)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 15347045
Ditert-butyl (2S,5S)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 68171110
ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 89413291
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 11278294
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-3-(2-methoxy-2-oxoethyl)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
CID 14133212
ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 15541766

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 15541767) is ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NTCJHQPBDPEAHW-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H27NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h8,11-12H,1,9-10H2,2-7H3/t11-,12+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15541767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).