methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

C19H26N2O4S — CID 95722750

IUPACmethyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1sccc1C)CC2
InChIInChI=1S/C19H26N2O4S/c1-4-10-25-21-17(22)12-15(18(23)24-3)19(21)6-8-20(9-7-19)13-16-14(2)5-11-26-16/h4-5,11,15H,1,6-10,12-13H2,2-3H3/t15-/m0/s1
InChIKeyYSMXFBLEUANNEY-HNNXBMFYSA-N
MW378.49 g/mol
LogP2.53
Rot. Bonds6

About methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 95722750) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID95722750
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Namemethyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1sccc1C)CC2
InChIInChI=1S/C19H26N2O4S/c1-4-10-25-21-17(22)12-15(18(23)24-3)19(21)6-8-20(9-7-19)13-16-14(2)5-11-26-16/h4-5,11,15H,1,6-10,12-13H2,2-3H3/t15-/m0/s1
InChIKeyYSMXFBLEUANNEY-HNNXBMFYSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 95722750) is methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1sccc1C)CC2.
What is the InChIKey of methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is YSMXFBLEUANNEY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-10-25-21-17(22)12-15(18(23)24-3)19(21)6-8-20(9-7-19)13-16-14(2)5-11-26-16/h4-5,11,15H,1,6-10,12-13H2,2-3H3/t15-/m0/s1.
What are the key properties of methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 95722750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).