tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate

C12H21NO3 — CID 86335709

IUPACtert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C12H21NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyXWAFVZGCUNQYNV-NXEZZACHSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 86335709) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID86335709
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C12H21NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyXWAFVZGCUNQYNV-NXEZZACHSA-N
XLogP1.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
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 (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate (CID 86335709) is tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is XWAFVZGCUNQYNV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-9-7-13(8-10(9)14)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86335709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).