dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate

C15H24N2O5 — CID 134845353

IUPACdimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate
SMILESCOC(=O)CCC(NC(=O)C12CCCN1CCC2)C(=O)OC
InChIInChI=1S/C15H24N2O5/c1-21-12(18)6-5-11(13(19)22-2)16-14(20)15-7-3-9-17(15)10-4-8-15/h11H,3-10H2,1-2H3,(H,16,20)
InChIKeyMAYXPTVWRGRIJE-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.23
Rot. Bonds6

About dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate

dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate (PubChem CID 134845353) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate
PubChem CID134845353
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namedimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate
SMILESCOC(=O)CCC(NC(=O)C12CCCN1CCC2)C(=O)OC
InChIInChI=1S/C15H24N2O5/c1-21-12(18)6-5-11(13(19)22-2)16-14(20)15-7-3-9-17(15)10-4-8-15/h11H,3-10H2,1-2H3,(H,16,20)
InChIKeyMAYXPTVWRGRIJE-UHFFFAOYSA-N
XLogP0.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
(2R)-5-methoxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 103870614
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2R)-5-methoxy-2-[(2-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824378
2-[[2-(1-aminocyclobutyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82786524
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(2S)-2-[[2-(1-aminocyclohexyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824195

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate?
The IUPAC name of dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate (CID 134845353) is dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate is COC(=O)CCC(NC(=O)C12CCCN1CCC2)C(=O)OC.
What is the InChIKey of dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate?
The InChIKey is MAYXPTVWRGRIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-21-12(18)6-5-11(13(19)22-2)16-14(20)15-7-3-9-17(15)10-4-8-15/h11H,3-10H2,1-2H3,(H,16,20).
What are the key properties of dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate?
dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate has a molecular weight of 312.37 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,2,3,5,6,7-hexahydropyrrolizine-8-carbonylamino)pentanedioate is sourced from PubChem (CID 134845353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).