tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate

C16H27NO3 — CID 130305454

IUPACtert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@H]1C(C2CCCC2)[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-12-14(11-8-6-7-9-11)13(18)10-17(12)15(19)20-16(2,3)4/h5,11-14,18H,1,6-10H2,2-4H3/t12-,13+,14?/m0/s1
InChIKeyZDPADFBHCQFMPX-WLDKUNSKSA-N
MW281.40 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 130305454) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID130305454
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C[C@H]1C(C2CCCC2)[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-12-14(11-8-6-7-9-11)13(18)10-17(12)15(19)20-16(2,3)4/h5,11-14,18H,1,6-10H2,2-4H3/t12-,13+,14?/m0/s1
InChIKeyZDPADFBHCQFMPX-WLDKUNSKSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate (CID 130305454) is tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate is C=C[C@H]1C(C2CCCC2)[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZDPADFBHCQFMPX-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-12-14(11-8-6-7-9-11)13(18)10-17(12)15(19)20-16(2,3)4/h5,11-14,18H,1,6-10H2,2-4H3/t12-,13+,14?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-3-cyclopentyl-2-ethenyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 130305454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).