bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate

C26H30N2O8 — CID 70454060

IUPACbis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate
SMILESCOC1CN(OC(=O)/C=C/C(=O)ON2CC(OC)C(Oc3ccccc3)C2)CC1Oc1ccccc1
InChIInChI=1S/C26H30N2O8/c1-31-21-15-27(17-23(21)33-19-9-5-3-6-10-19)35-25(29)13-14-26(30)36-28-16-22(32-2)24(18-28)34-20-11-7-4-8-12-20/h3-14,21-24H,15-18H2,1-2H3/b14-13+
InChIKeyLLBNEXPRRQMGHB-BUHFOSPRSA-N
MW498.53 g/mol
LogP2.02
Rot. Bonds10

About bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate

bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate (PubChem CID 70454060) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate
PubChem CID70454060
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Namebis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate
SMILESCOC1CN(OC(=O)/C=C/C(=O)ON2CC(OC)C(Oc3ccccc3)C2)CC1Oc1ccccc1
InChIInChI=1S/C26H30N2O8/c1-31-21-15-27(17-23(21)33-19-9-5-3-6-10-19)35-25(29)13-14-26(30)36-28-16-22(32-2)24(18-28)34-20-11-7-4-8-12-20/h3-14,21-24H,15-18H2,1-2H3/b14-13+
InChIKeyLLBNEXPRRQMGHB-BUHFOSPRSA-N
XLogP2.02
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;(3S,4S)-3-methoxy-4-phenoxypyrrolidine
CID 70454058
bis(4-phenoxypyrrolidin-3-yl) (E)-but-2-enedioate
CID 70454311
1-methoxy-3-phenoxyazetidin-2-ol
CID 154015554
(4-methylpiperazin-1-yl) 3-phenylprop-2-enoate
CID 67915043
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
piperidin-1-yl (E)-3-phenylprop-2-enoate
CID 135365277
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155355999
benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate?
The IUPAC name of bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate (CID 70454060) is bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate is COC1CN(OC(=O)/C=C/C(=O)ON2CC(OC)C(Oc3ccccc3)C2)CC1Oc1ccccc1.
What is the InChIKey of bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate?
The InChIKey is LLBNEXPRRQMGHB-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-31-21-15-27(17-23(21)33-19-9-5-3-6-10-19)35-25(29)13-14-26(30)36-28-16-22(32-2)24(18-28)34-20-11-7-4-8-12-20/h3-14,21-24H,15-18H2,1-2H3/b14-13+.
What are the key properties of bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate?
bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate has a molecular weight of 498.53 g/mol, XLogP of 2.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxy-4-phenoxypyrrolidin-1-yl) (E)-but-2-enedioate is sourced from PubChem (CID 70454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).