dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate

C14H21NO6 — CID 90929767

IUPACdipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
SMILESCCCOC(=O)CC(C(=O)OCCC)n1c(O)ccc1O
InChIInChI=1S/C14H21NO6/c1-3-7-20-13(18)9-10(14(19)21-8-4-2)15-11(16)5-6-12(15)17/h5-6,10,16-17H,3-4,7-9H2,1-2H3
InChIKeyUOQIEYNGHNAWSJ-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.74
Rot. Bonds8

About dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate

dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate (PubChem CID 90929767) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
PubChem CID90929767
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namedipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate
SMILESCCCOC(=O)CC(C(=O)OCCC)n1c(O)ccc1O
InChIInChI=1S/C14H21NO6/c1-3-7-20-13(18)9-10(14(19)21-8-4-2)15-11(16)5-6-12(15)17/h5-6,10,16-17H,3-4,7-9H2,1-2H3
InChIKeyUOQIEYNGHNAWSJ-UHFFFAOYSA-N
XLogP1.74
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
2-Acetyloxy-2-(2,5-dihydroxypyrrol-1-yl)acetic acid
CID 53657203
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-hydroxypropanoic acid
CID 53729060
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The IUPAC name of dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate (CID 90929767) is dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate.
What is the SMILES notation for dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The canonical SMILES for dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate is CCCOC(=O)CC(C(=O)OCCC)n1c(O)ccc1O.
What is the InChIKey of dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
The InChIKey is UOQIEYNGHNAWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-3-7-20-13(18)9-10(14(19)21-8-4-2)15-11(16)5-6-12(15)17/h5-6,10,16-17H,3-4,7-9H2,1-2H3.
What are the key properties of dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate?
dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate has a molecular weight of 299.32 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2,5-dihydroxypyrrol-1-yl)butanedioate is sourced from PubChem (CID 90929767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).