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

C17H27NO4 — CID 11347403

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1CC=C
InChIInChI=1S/C17H27NO4/c1-7-9-12-11-14(15(19)21-6)18(13(12)10-8-2)16(20)22-17(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3/t12-,13+,14-/m0/s1
InChIKeyFLIQSNUUNVZGRM-MJBXVCDLSA-N
MW309.41 g/mol
LogP3.31
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11347403) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11347403
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1CC=C
InChIInChI=1S/C17H27NO4/c1-7-9-12-11-14(15(19)21-6)18(13(12)10-8-2)16(20)22-17(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3/t12-,13+,14-/m0/s1
InChIKeyFLIQSNUUNVZGRM-MJBXVCDLSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.31
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 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 11347403) is 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is C=CC[C@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1CC=C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FLIQSNUUNVZGRM-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H27NO4/c1-7-9-12-11-14(15(19)21-6)18(13(12)10-8-2)16(20)22-17(3,4)5/h7-8,12-14H,1-2,9-11H2,3-6H3/t12-,13+,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-bis(prop-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11347403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).