2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C31H52N2O12 — CID 158473045

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CCC2(CC1)OCCO2.COC(=O)C(NC(=O)OC(C)(C)C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H27NO6.C15H25NO6/c1-15(2,3)23-14(19)17-12(13(18)20-4)11-5-7-16(8-6-11)21-9-10-22-16;1-14(2,3)22-13(19)16-11(12(17)18)10-4-6-15(7-5-10)20-8-9-21-15/h11-12H,5-10H2,1-4H3,(H,17,19);10-11H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHGOWFCCCXSKTDX-UHFFFAOYSA-N
MW644.76 g/mol
LogP3.88
Rot. Bonds6

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 158473045) has the molecular formula C31H52N2O12 and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID158473045
Molecular FormulaC31H52N2O12
Molecular Weight644.76 g/mol
Exact Mass644.35
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CCC2(CC1)OCCO2.COC(=O)C(NC(=O)OC(C)(C)C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H27NO6.C15H25NO6/c1-15(2,3)23-14(19)17-12(13(18)20-4)11-5-7-16(8-6-11)21-9-10-22-16;1-14(2,3)22-13(19)16-11(12(17)18)10-4-6-15(7-5-10)20-8-9-21-15/h11-12H,5-10H2,1-4H3,(H,17,19);10-11H,4-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHGOWFCCCXSKTDX-UHFFFAOYSA-N
XLogP3.88
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 158473045) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NC(C(=O)O)C1CCC2(CC1)OCCO2.COC(=O)C(NC(=O)OC(C)(C)C)C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is HGOWFCCCXSKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6.C15H25NO6/c1-15(2,3)23-14(19)17-12(13(18)20-4)11-5-7-16(8-6-11)21-9-10-22-16;1-14(2,3)22-13(19)16-11(12(17)18)10-4-6-15(7-5-10)20-8-9-21-15/h11-12H,5-10H2,1-4H3,(H,17,19);10-11H,4-9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 644.76 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 158473045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).