methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate

C18H29N3O5 — CID 166115214

IUPACmethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C18H29N3O5/c1-6-14(22)21-11-18(26-12-21)7-9-20(10-8-18)17(24)19(4)15(13(2)3)16(23)25-5/h6,13,15H,1,7-12H2,2-5H3/t15-/m0/s1
InChIKeyDVFKISAHMVOQQB-HNNXBMFYSA-N
MW367.45 g/mol
LogP1.07
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate (PubChem CID 166115214) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate
PubChem CID166115214
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate
SMILESC=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C18H29N3O5/c1-6-14(22)21-11-18(26-12-21)7-9-20(10-8-18)17(24)19(4)15(13(2)3)16(23)25-5/h6,13,15H,1,7-12H2,2-5H3/t15-/m0/s1
InChIKeyDVFKISAHMVOQQB-HNNXBMFYSA-N
XLogP1.07
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.07
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-[(5S)-3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]amino]butanoate
CID 166115078
methyl (2S)-3-methyl-2-[methyl-[(2S)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoate
CID 166115220
methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate
CID 166115342
methyl (2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoate
CID 166115343
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-[(4S)-4-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoate
CID 166115561
methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)amino]butanoate
CID 166115687
methyl (2S)-3-methyl-2-[methyl-(4-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate
CID 166115707
methyl (2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoate
CID 166115762
(2S)-3-methyl-2-[methyl-[(2R)-2-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
CID 166115766
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 166115783
(2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoic acid
CID 166115811

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate (CID 166115214) is methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate is C=CC(=O)N1COC2(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-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The InChIKey is DVFKISAHMVOQQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-6-14(22)21-11-18(26-12-21)7-9-20(10-8-18)17(24)19(4)15(13(2)3)16(23)25-5/h6,13,15H,1,7-12H2,2-5H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate has a molecular weight of 367.45 g/mol, XLogP of 1.07, 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-3,8-diazaspiro[4.5]decane-8-carbonyl)amino]butanoate is sourced from PubChem (CID 166115214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).