methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H32N2O5 — CID 95728877

IUPACmethyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2
InChIInChI=1S/C22H32N2O5/c1-5-14-28-24-20(25)15-18(21(26)27-4)22(24)9-12-23(13-10-22)11-8-16(2)19-7-6-17(3)29-19/h5-7,16,18H,1,8-15H2,2-4H3/t16-,18-/m0/s1
InChIKeyCSCAKEHLWBVKKD-WMZOPIPTSA-N
MW404.51 g/mol
LogP3.06
Rot. Bonds8

About methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 95728877) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID95728877
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2
InChIInChI=1S/C22H32N2O5/c1-5-14-28-24-20(25)15-18(21(26)27-4)22(24)9-12-23(13-10-22)11-8-16(2)19-7-6-17(3)29-19/h5-7,16,18H,1,8-15H2,2-4H3/t16-,18-/m0/s1
InChIKeyCSCAKEHLWBVKKD-WMZOPIPTSA-N
XLogP3.06
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.06
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-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 95728877) is methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-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(CC[C@H](C)c1ccc(C)o1)CC2.
What is the InChIKey of methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is CSCAKEHLWBVKKD-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-14-28-24-20(25)15-18(21(26)27-4)22(24)9-12-23(13-10-22)11-8-16(2)19-7-6-17(3)29-19/h5-7,16,18H,1,8-15H2,2-4H3/t16-,18-/m0/s1.
What are the key properties of methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-8-[(3S)-3-(5-methylfuran-2-yl)butyl]-2-oxo-1-prop-2-enoxy-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 95728877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).