methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

C19H31N3O5 — CID 166115343

IUPACmethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C19H31N3O5/c1-6-15(23)22-11-12-27-19(13-22)7-9-21(10-8-19)18(25)20(4)16(14(2)3)17(24)26-5/h6,14,16H,1,7-13H2,2-5H3/t16-/m0/s1
InChIKeyWTSPQOPDSJHZIL-INIZCTEOSA-N
MW381.47 g/mol
LogP1.12
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (PubChem CID 166115343) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
PubChem CID166115343
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C19H31N3O5/c1-6-15(23)22-11-12-27-19(13-22)7-9-21(10-8-19)18(25)20(4)16(14(2)3)17(24)26-5/h6,14,16H,1,7-13H2,2-5H3/t16-/m0/s1
InChIKeyWTSPQOPDSJHZIL-INIZCTEOSA-N
XLogP1.12
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.12
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-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate (CID 166115343) is methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is C=CC(=O)N1CCOC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
The InChIKey is WTSPQOPDSJHZIL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-6-15(23)22-11-12-27-19(13-22)7-9-21(10-8-19)18(25)20(4)16(14(2)3)17(24)26-5/h6,14,16H,1,7-13H2,2-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate has a molecular weight of 381.47 g/mol, XLogP of 1.12, 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-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate is sourced from PubChem (CID 166115343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).