tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate

C16H29NO3 — CID 166984098

IUPACtert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate
SMILESC=CCCCCO[C@@H]1CCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-11-19-14-9-10-17(12-14)13-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3/t14-/m1/s1
InChIKeyWEHLSUADAXAFEK-CQSZACIVSA-N
MW283.41 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate

tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate (PubChem CID 166984098) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate
PubChem CID166984098
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate
SMILESC=CCCCCO[C@@H]1CCN(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29NO3/c1-5-6-7-8-11-19-14-9-10-17(12-14)13-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3/t14-/m1/s1
InChIKeyWEHLSUADAXAFEK-CQSZACIVSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate (CID 166984098) is tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate is C=CCCCCO[C@@H]1CCN(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate?
The InChIKey is WEHLSUADAXAFEK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-6-7-8-11-19-14-9-10-17(12-14)13-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3/t14-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate?
tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate has a molecular weight of 283.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate is sourced from PubChem (CID 166984098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).