tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C17H28N2O4 — CID 168983254

IUPACtert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC=CC(=O)N1C(C)OC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1C
InChIInChI=1S/C17H28N2O4/c1-7-14(20)19-12(2)17(22-13(19)3)8-10-18(11-9-17)15(21)23-16(4,5)6/h7,12-13H,1,8-11H2,2-6H3/t12-,13?/m0/s1
InChIKeyZEVJGZMCFZBDKI-UEWDXFNNSA-N
MW324.42 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 168983254) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID168983254
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESC=CC(=O)N1C(C)OC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1C
InChIInChI=1S/C17H28N2O4/c1-7-14(20)19-12(2)17(22-13(19)3)8-10-18(11-9-17)15(21)23-16(4,5)6/h7,12-13H,1,8-11H2,2-6H3/t12-,13?/m0/s1
InChIKeyZEVJGZMCFZBDKI-UEWDXFNNSA-N
XLogP2.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166115550
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
hydroxy-methylidene-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 145480180
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 168983254) is tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is C=CC(=O)N1C(C)OC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1C.
What is the InChIKey of tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZEVJGZMCFZBDKI-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-7-14(20)19-12(2)17(22-13(19)3)8-10-18(11-9-17)15(21)23-16(4,5)6/h7,12-13H,1,8-11H2,2-6H3/t12-,13?/m0/s1.
What are the key properties of tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 168983254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).