tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate

C21H37NO3 — CID 166871854

IUPACtert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCCCCCCC
InChIInChI=1S/C21H37NO3/c1-6-8-9-10-11-12-14-17-15-22(20(24)25-21(3,4)5)16-18(17)19(23)13-7-2/h7,13,17-18H,6,8-12,14-16H2,1-5H3/b13-7+/t17-,18+/m0/s1
InChIKeyHZJSAAFYLBKJHI-UEKGNYKPSA-N
MW351.53 g/mol
LogP5.37
Rot. Bonds9

About tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate (PubChem CID 166871854) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate
PubChem CID166871854
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate
SMILESC/C=C/C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCCCCCCC
InChIInChI=1S/C21H37NO3/c1-6-8-9-10-11-12-14-17-15-22(20(24)25-21(3,4)5)16-18(17)19(23)13-7-2/h7,13,17-18H,6,8-12,14-16H2,1-5H3/b13-7+/t17-,18+/m0/s1
InChIKeyHZJSAAFYLBKJHI-UEKGNYKPSA-N
XLogP5.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate (CID 166871854) is tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate is C/C=C/C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCCCCCCC.
What is the InChIKey of tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate?
The InChIKey is HZJSAAFYLBKJHI-UEKGNYKPSA-N. The full InChI is InChI=1S/C21H37NO3/c1-6-8-9-10-11-12-14-17-15-22(20(24)25-21(3,4)5)16-18(17)19(23)13-7-2/h7,13,17-18H,6,8-12,14-16H2,1-5H3/b13-7+/t17-,18+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate is sourced from PubChem (CID 166871854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).