methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate

C16H26N2O5 — CID 97352188

IUPACmethyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCCCCO[C@H](C)C(=O)N1CCC2(CC1)CC(C(=O)OC)=NO2
InChIInChI=1S/C16H26N2O5/c1-4-5-10-22-12(2)14(19)18-8-6-16(7-9-18)11-13(17-23-16)15(20)21-3/h12H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyHPDZSTCZFHLGAR-GFCCVEGCSA-N
MW326.39 g/mol
LogP1.50
Rot. Bonds6

About methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate

methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 97352188) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID97352188
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCCCCO[C@H](C)C(=O)N1CCC2(CC1)CC(C(=O)OC)=NO2
InChIInChI=1S/C16H26N2O5/c1-4-5-10-22-12(2)14(19)18-8-6-16(7-9-18)11-13(17-23-16)15(20)21-3/h12H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyHPDZSTCZFHLGAR-GFCCVEGCSA-N
XLogP1.50
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate (CID 97352188) is methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate is CCCCO[C@H](C)C(=O)N1CCC2(CC1)CC(C(=O)OC)=NO2.
What is the InChIKey of methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is HPDZSTCZFHLGAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-4-5-10-22-12(2)14(19)18-8-6-16(7-9-18)11-13(17-23-16)15(20)21-3/h12H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 97352188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).