tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate

C15H25NO3 — CID 58545176

IUPACtert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CC[C@@H](/C=C/CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-7-12-9-10-13(8-6-11-17)16(12)14(18)19-15(2,3)4/h5-6,8,12-13,17H,1,7,9-11H2,2-4H3/b8-6+/t12-,13+/m0/s1
InChIKeyGRLFCPBFQSRJLJ-FRNKVXGRSA-N
MW267.37 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 58545176) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID58545176
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1CC[C@@H](/C=C/CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-7-12-9-10-13(8-6-11-17)16(12)14(18)19-15(2,3)4/h5-6,8,12-13,17H,1,7,9-11H2,2-4H3/b8-6+/t12-,13+/m0/s1
InChIKeyGRLFCPBFQSRJLJ-FRNKVXGRSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate (CID 58545176) is tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1CC[C@@H](/C=C/CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is GRLFCPBFQSRJLJ-FRNKVXGRSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-7-12-9-10-13(8-6-11-17)16(12)14(18)19-15(2,3)4/h5-6,8,12-13,17H,1,7,9-11H2,2-4H3/b8-6+/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(E)-3-hydroxyprop-1-enyl]-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58545176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).