tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate

C16H27NO3 — CID 71541206

IUPACtert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CCCC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-12(2)8-6-10-14(18)13-9-7-11-17(13)15(19)20-16(3,4)5/h8,13H,6-7,9-11H2,1-5H3/t13-/m1/s1
InChIKeyKTNWXNBUANGGHE-CYBMUJFWSA-N
MW281.40 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate (PubChem CID 71541206) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate
PubChem CID71541206
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CCCC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-12(2)8-6-10-14(18)13-9-7-11-17(13)15(19)20-16(3,4)5/h8,13H,6-7,9-11H2,1-5H3/t13-/m1/s1
InChIKeyKTNWXNBUANGGHE-CYBMUJFWSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate (CID 71541206) is tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate is CC(C)=CCCC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate?
The InChIKey is KTNWXNBUANGGHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)8-6-10-14(18)13-9-7-11-17(13)15(19)20-16(3,4)5/h8,13H,6-7,9-11H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71541206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).