tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate

C16H27NO3 — CID 146165167

IUPACtert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
SMILESC=CCCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-6-7-8-11-14(18)13-10-9-12-17(13)15(19)20-16(2,3)4/h5,13H,1,6-12H2,2-4H3/t13-/m0/s1
InChIKeyVLYYHTUNKADIJR-ZDUSSCGKSA-N
MW281.40 g/mol
LogP3.70
Rot. Bonds6

About tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate (PubChem CID 146165167) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
PubChem CID146165167
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
SMILESC=CCCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-6-7-8-11-14(18)13-10-9-12-17(13)15(19)20-16(2,3)4/h5,13H,1,6-12H2,2-4H3/t13-/m0/s1
InChIKeyVLYYHTUNKADIJR-ZDUSSCGKSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': '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
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tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate (CID 146165167) is tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate is C=CCCCCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate?
The InChIKey is VLYYHTUNKADIJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-6-7-8-11-14(18)13-10-9-12-17(13)15(19)20-16(2,3)4/h5,13H,1,6-12H2,2-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146165167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).