tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate

C12H21NO3 — CID 75480392

IUPACtert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyMQIIVKFWBPFQSO-JTQLQIEISA-N
MW227.30 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate (PubChem CID 75480392) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate
PubChem CID75480392
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate
SMILESC=CCO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyMQIIVKFWBPFQSO-JTQLQIEISA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.20
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 (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate (CID 75480392) is tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate is C=CCO[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate?
The InChIKey is MQIIVKFWBPFQSO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-prop-2-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 75480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).