tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate

C15H25NO3 — CID 162183794

IUPACtert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
SMILESC=CCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-7-10-13(17)12-9-8-11-16(12)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyZPJVKDCRDLWWHJ-LBPRGKRZSA-N
MW267.37 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate (PubChem CID 162183794) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
PubChem CID162183794
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate
SMILESC=CCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-7-10-13(17)12-9-8-11-16(12)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyZPJVKDCRDLWWHJ-LBPRGKRZSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate (CID 162183794) is tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate is C=CCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate?
The InChIKey is ZPJVKDCRDLWWHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-6-7-10-13(17)12-9-8-11-16(12)14(18)19-15(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-hex-5-enoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162183794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).