tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

C15H27NO4 — CID 166888962

IUPACtert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C\[C@H]1C(C)C[C@H](CC(O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-7-12-10(2)8-11(9-13(17)18)16(12)14(19)20-15(3,4)5/h6-7,10-13,17-18H,8-9H2,1-5H3/b7-6-/t10?,11-,12+/m1/s1
InChIKeyIMLBVEJXYCRYGU-FQVHJLRVSA-N
MW285.38 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 166888962) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID166888962
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C\[C@H]1C(C)C[C@H](CC(O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-6-7-12-10(2)8-11(9-13(17)18)16(12)14(19)20-15(3,4)5/h6-7,10-13,17-18H,8-9H2,1-5H3/b7-6-/t10?,11-,12+/m1/s1
InChIKeyIMLBVEJXYCRYGU-FQVHJLRVSA-N
XLogP2.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (CID 166888962) is tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is C/C=C\[C@H]1C(C)C[C@H](CC(O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is IMLBVEJXYCRYGU-FQVHJLRVSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-7-12-10(2)8-11(9-13(17)18)16(12)14(19)20-15(3,4)5/h6-7,10-13,17-18H,8-9H2,1-5H3/b7-6-/t10?,11-,12+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(2,2-dihydroxyethyl)-3-methyl-2-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166888962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).