ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate

C11H20N2O3 — CID 58075108

IUPACethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCO[C@H]1CN(C(=O)OCC)CC[C@H]1N
InChIInChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(6-5-9(10)12)11(14)15-4-2/h3,9-10H,1,4-8,12H2,2H3/t9-,10+/m1/s1
InChIKeyXEBYYEREVULXLL-ZJUUUORDSA-N
MW228.29 g/mol
LogP0.75
Rot. Bonds4

About ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate

ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate (PubChem CID 58075108) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate
PubChem CID58075108
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCO[C@H]1CN(C(=O)OCC)CC[C@H]1N
InChIInChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(6-5-9(10)12)11(14)15-4-2/h3,9-10H,1,4-8,12H2,2H3/t9-,10+/m1/s1
InChIKeyXEBYYEREVULXLL-ZJUUUORDSA-N
XLogP0.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate (CID 58075108) is ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate is C=CCO[C@H]1CN(C(=O)OCC)CC[C@H]1N.
What is the InChIKey of ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate?
The InChIKey is XEBYYEREVULXLL-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(6-5-9(10)12)11(14)15-4-2/h3,9-10H,1,4-8,12H2,2H3/t9-,10+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate?
ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 58075108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).