tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H28N2O5 — CID 126502890

IUPACtert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N[C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O5/c1-5-10-22-14(20)18-13-11-17(23-12-13)6-8-19(9-7-17)15(21)24-16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,20)/t13-/m1/s1
InChIKeyHJKDIHWOTMKPEY-CYBMUJFWSA-N
MW340.42 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502890) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502890
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nametert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N[C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H28N2O5/c1-5-10-22-14(20)18-13-11-17(23-12-13)6-8-19(9-7-17)15(21)24-16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,20)/t13-/m1/s1
InChIKeyHJKDIHWOTMKPEY-CYBMUJFWSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502890) is tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is C=CCOC(=O)N[C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is HJKDIHWOTMKPEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-5-10-22-14(20)18-13-11-17(23-12-13)6-8-19(9-7-17)15(21)24-16(2,3)4/h5,13H,1,6-12H2,2-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).