ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

C20H33NO4 — CID 138970016

IUPACditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CC=C
InChIInChI=1S/C20H33NO4/c1-9-11-14-13-16(17(22)24-19(3,4)5)21(15(14)12-10-2)18(23)25-20(6,7)8/h9-10,14-16H,1-2,11-13H2,3-8H3/t14-,15+,16+/m1/s1
InChIKeyKYGVVHZFSRPZFS-PMPSAXMXSA-N
MW351.49 g/mol
LogP4.47
Rot. Bonds5

About ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 138970016) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID138970016
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nameditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CC=C
InChIInChI=1S/C20H33NO4/c1-9-11-14-13-16(17(22)24-19(3,4)5)21(15(14)12-10-2)18(23)25-20(6,7)8/h9-10,14-16H,1-2,11-13H2,3-8H3/t14-,15+,16+/m1/s1
InChIKeyKYGVVHZFSRPZFS-PMPSAXMXSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 138970016) is ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1CC=C.
What is the InChIKey of ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KYGVVHZFSRPZFS-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H33NO4/c1-9-11-14-13-16(17(22)24-19(3,4)5)21(15(14)12-10-2)18(23)25-20(6,7)8/h9-10,14-16H,1-2,11-13H2,3-8H3/t14-,15+,16+/m1/s1.
What are the key properties of ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R,5S)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138970016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).