methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H37N3O6 — CID 168753686

IUPACmethyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1CC2(CCN(C(=O)C(C)(C)C)CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-10-8-22(9-11-25)13-14(16(26)24-22)12-15(17(27)30-7)23-19(29)31-21(4,5)6/h14-15H,8-13H2,1-7H3,(H,23,29)(H,24,26)
InChIKeyMPJADCNIPWVWLB-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 168753686) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID168753686
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Namemethyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1CC2(CCN(C(=O)C(C)(C)C)CC2)NC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-10-8-22(9-11-25)13-14(16(26)24-22)12-15(17(27)30-7)23-19(29)31-21(4,5)6/h14-15H,8-13H2,1-7H3,(H,23,29)(H,24,26)
InChIKeyMPJADCNIPWVWLB-UHFFFAOYSA-N
XLogP1.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
CID 176706795
CID 176706795
2-amino-3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-methylpropanoic acid;hydrochloride
CID 168861115
methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167435574
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl N-[(2S)-3-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 162695953
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]propanoate
CID 166893082
CID 174037593
CID 174037593
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 167481523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 168753686) is methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CC1CC2(CCN(C(=O)C(C)(C)C)CC2)NC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MPJADCNIPWVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-10-8-22(9-11-25)13-14(16(26)24-22)12-15(17(27)30-7)23-19(29)31-21(4,5)6/h14-15H,8-13H2,1-7H3,(H,23,29)(H,24,26).
What are the key properties of methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 439.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 168753686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).