(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C13H20N2O5 — CID 126506666

IUPAC(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESC=CCOC(=O)N[C@H]1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C13H20N2O5/c1-2-7-19-11(16)14-10-8-13(20-9-10)3-5-15(6-4-13)12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyIHSJSMSUVFAQCY-SNVBAGLBSA-N
MW284.31 g/mol
LogP1.20
Rot. Bonds3

About (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 126506666) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID126506666
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESC=CCOC(=O)N[C@H]1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C13H20N2O5/c1-2-7-19-11(16)14-10-8-13(20-9-10)3-5-15(6-4-13)12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyIHSJSMSUVFAQCY-SNVBAGLBSA-N
XLogP1.20
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 126506666) is (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is C=CCOC(=O)N[C@H]1COC2(CCN(C(=O)O)CC2)C1.
What is the InChIKey of (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is IHSJSMSUVFAQCY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-2-7-19-11(16)14-10-8-13(20-9-10)3-5-15(6-4-13)12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 126506666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).