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

C17H27NO5 — CID 15541766

IUPACditert-butyl (2S,4S)-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-/m0/s1
InChIKeyNTCJHQPBDPEAHW-RYUDHWBXSA-N
MW325.41 g/mol
LogP3.06
Rot. Bonds3

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

ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 15541766) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID15541766
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameditert-butyl (2S,4S)-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-/m0/s1
InChIKeyNTCJHQPBDPEAHW-RYUDHWBXSA-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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 15541766) is ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-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,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NTCJHQPBDPEAHW-RYUDHWBXSA-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-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-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,4S)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15541766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).