methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate

C17H27N3O5 — CID 166115687

IUPACmethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)C2)C1
InChIInChI=1S/C17H27N3O5/c1-6-13(21)20-10-17(25-11-20)7-8-19(9-17)16(23)18(4)14(12(2)3)15(22)24-5/h6,12,14H,1,7-11H2,2-5H3/t14-,17?/m0/s1
InChIKeyNRWNFCLWSJZQDM-MBIQTGHCSA-N
MW353.42 g/mol
LogP0.68
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate (PubChem CID 166115687) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
PubChem CID166115687
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)C2)C1
InChIInChI=1S/C17H27N3O5/c1-6-13(21)20-10-17(25-11-20)7-8-19(9-17)16(23)18(4)14(12(2)3)15(22)24-5/h6,12,14H,1,7-11H2,2-5H3/t14-,17?/m0/s1
InChIKeyNRWNFCLWSJZQDM-MBIQTGHCSA-N
XLogP0.68
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate (CID 166115687) is methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate is C=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)C2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate?
The InChIKey is NRWNFCLWSJZQDM-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-6-13(21)20-10-17(25-11-20)7-8-19(9-17)16(23)18(4)14(12(2)3)15(22)24-5/h6,12,14H,1,7-11H2,2-5H3/t14-,17?/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate has a molecular weight of 353.42 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate is sourced from PubChem (CID 166115687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).