tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C18H30N2O5 — CID 135240244

IUPACtert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H30N2O5/c1-6-11-23-15(21)19(5)14-12-18(24-13-14)7-9-20(10-8-18)16(22)25-17(2,3)4/h6,14H,1,7-13H2,2-5H3
InChIKeyWIUSFIJOZKCBKX-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135240244) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135240244
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C18H30N2O5/c1-6-11-23-15(21)19(5)14-12-18(24-13-14)7-9-20(10-8-18)16(22)25-17(2,3)4/h6,14H,1,7-13H2,2-5H3
InChIKeyWIUSFIJOZKCBKX-UHFFFAOYSA-N
XLogP2.80
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
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 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135240244) is tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is C=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WIUSFIJOZKCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-6-11-23-15(21)19(5)14-12-18(24-13-14)7-9-20(10-8-18)16(22)25-17(2,3)4/h6,14H,1,7-13H2,2-5H3.
What are the key properties of tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).