(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid

C11H20N2O3 — CID 66707676

IUPAC(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)CC[C@H]1NCC
InChIInChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(11(14)15)6-5-9(10)12-4-2/h3,9-10,12H,1,4-8H2,2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBJCAFJSKZAGOCY-ZJUUUORDSA-N
MW228.29 g/mol
LogP0.92
Rot. Bonds5

About (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid

(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 66707676) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID66707676
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)CC[C@H]1NCC
InChIInChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(11(14)15)6-5-9(10)12-4-2/h3,9-10,12H,1,4-8H2,2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyBJCAFJSKZAGOCY-ZJUUUORDSA-N
XLogP0.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Aminopropylamino)-3-methoxypiperidine-1-carboxylic acid
CID 22474686
Ethyl (3S,4R)-4-[(tert-butoxycarbonyl)amino}-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58074870
Ethyl (3S,4R)-4-amino-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58075108
(3S,4R)-3-ethoxy-4-(ethylamino)piperidine-1-carboxylic acid
CID 66707578
(3S,4R)-4-(ethylamino)-3-propoxypiperidine-1-carboxylic acid
CID 66707650
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
(3S,4R)-4-amino-3-ethoxypiperidine-1-carboxylic acid
CID 68415129
4-Amino-3-ethoxypiperidine-1-carboxylic acid
CID 68415130
(3S,4R)-4-amino-3-propoxypiperidine-1-carboxylic acid
CID 68415284
4-Amino-3-propoxypiperidine-1-carboxylic acid
CID 68415286
(3S,4R)-4-amino-3-butoxypiperidine-1-carboxylic acid
CID 68416069
4-Amino-3-butoxypiperidine-1-carboxylic acid
CID 68416071

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid (CID 66707676) is (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid is C=CCO[C@H]1CN(C(=O)O)CC[C@H]1NCC.
What is the InChIKey of (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is BJCAFJSKZAGOCY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7-16-10-8-13(11(14)15)6-5-9(10)12-4-2/h3,9-10,12H,1,4-8H2,2H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid?
(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 66707676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).