methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate

C16H23N3O5 — CID 166144391

IUPACmethyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate
SMILESC=CC(=O)N1COC2(C1)CN(C(=O)N(C)C(C(=O)OC)=C(C)C)C2
InChIInChI=1S/C16H23N3O5/c1-6-12(20)19-9-16(24-10-19)7-18(8-16)15(22)17(4)13(11(2)3)14(21)23-5/h6H,1,7-10H2,2-5H3
InChIKeyFDXQDHRXAOQAHA-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.56
Rot. Bonds3

About methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate

methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate (PubChem CID 166144391) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate
PubChem CID166144391
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate
SMILESC=CC(=O)N1COC2(C1)CN(C(=O)N(C)C(C(=O)OC)=C(C)C)C2
InChIInChI=1S/C16H23N3O5/c1-6-12(20)19-9-16(24-10-19)7-18(8-16)15(22)17(4)13(11(2)3)14(21)23-5/h6H,1,7-10H2,2-5H3
InChIKeyFDXQDHRXAOQAHA-UHFFFAOYSA-N
XLogP0.56
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-methyl-2-[methyl-[(5R)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoate
CID 166115516
methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
CID 166115687
N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 166144007
tert-butyl 3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166115550
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
2-methyl-1-[7-(2-methylpropanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
CID 122488303
N,N-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
CID 60949594
N-methyl-N-prop-2-enoylaziridine-1-carboxamide
CID 174963023
(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
CID 166115821
methyl (2Z)-2-ethenyl-3-(oxaziridin-2-yl)penta-2,4-dienoate
CID 142914080
1-[3-(methoxymethyl)-3-methylazetidin-1-yl]prop-2-en-1-one
CID 136555808
tert-butyl N-methyl-N-(1-prop-2-enoylazetidin-3-yl)carbamate
CID 146121110

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate (CID 166144391) is methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate is C=CC(=O)N1COC2(C1)CN(C(=O)N(C)C(C(=O)OC)=C(C)C)C2.
What is the InChIKey of methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate?
The InChIKey is FDXQDHRXAOQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-6-12(20)19-9-16(24-10-19)7-18(8-16)15(22)17(4)13(11(2)3)14(21)23-5/h6H,1,7-10H2,2-5H3.
What are the key properties of methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate?
methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl-(7-prop-2-enoyl-5-oxa-2,7-diazaspiro[3.4]octane-2-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 166144391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).