tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate

C20H32N2O5 — CID 23726712

IUPACtert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-7-9-10-12-21(14-16(23)26-6)18(24)17-15(8-2)11-13-22(17)19(25)27-20(3,4)5/h7-8,15,17H,1-2,9-14H2,3-6H3/t15-,17-/m0/s1
InChIKeyDDMZEWOLPPDZIJ-RDJZCZTQSA-N
MW380.49 g/mol
LogP2.77
Rot. Bonds8

About tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23726712) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID23726712
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Nametert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=CCCCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-7-9-10-12-21(14-16(23)26-6)18(24)17-15(8-2)11-13-22(17)19(25)27-20(3,4)5/h7-8,15,17H,1-2,9-14H2,3-6H3/t15-,17-/m0/s1
InChIKeyDDMZEWOLPPDZIJ-RDJZCZTQSA-N
XLogP2.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate (CID 23726712) is tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate is C=CCCCN(CC(=O)OC)C(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DDMZEWOLPPDZIJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-7-9-10-12-21(14-16(23)26-6)18(24)17-15(8-2)11-13-22(17)19(25)27-20(3,4)5/h7-8,15,17H,1-2,9-14H2,3-6H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-ethenyl-2-[(2-methoxy-2-oxoethyl)-pent-4-enylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).