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

C19H32N4O4 — CID 166115342

IUPACmethyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CN(C)C2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C19H32N4O4/c1-7-15(24)23-12-19(20(4)13-23)8-10-22(11-9-19)18(26)21(5)16(14(2)3)17(25)27-6/h7,14,16H,1,8-13H2,2-6H3/t16-/m0/s1
InChIKeyIUYNOXCCWOUKSB-INIZCTEOSA-N
MW380.49 g/mol
LogP0.99
Rot. Bonds4

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

methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate (PubChem CID 166115342) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate
PubChem CID166115342
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate
SMILESC=CC(=O)N1CN(C)C2(CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2)C1
InChIInChI=1S/C19H32N4O4/c1-7-15(24)23-12-19(20(4)13-23)8-10-22(11-9-19)18(26)21(5)16(14(2)3)17(25)27-6/h7,14,16H,1,8-13H2,2-6H3/t16-/m0/s1
InChIKeyIUYNOXCCWOUKSB-INIZCTEOSA-N
XLogP0.99
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.99
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-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The IUPAC name of 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) is methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate is C=CC(=O)N1CN(C)C2(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-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
The InChIKey is IUYNOXCCWOUKSB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N4O4/c1-7-15(24)23-12-19(20(4)13-23)8-10-22(11-9-19)18(26)21(5)16(14(2)3)17(25)27-6/h7,14,16H,1,8-13H2,2-6H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate has a molecular weight of 380.49 g/mol, XLogP of 0.99, 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-(1-methyl-3-prop-2-enoyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]butanoate is sourced from PubChem (CID 166115342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).