(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate

C11H16N2O4 — CID 90790991

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate
SMILES[H]/N=C(/CCC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C11H16N2O4/c1-7(2)8(12)3-6-11(16)17-13-9(14)4-5-10(13)15/h4-5,7,12,14-15H,3,6H2,1-2H3/b12-8-
InChIKeyGABMZZQHQWRPHV-WQLSENKSSA-N
MW240.26 g/mol
LogP1.31
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate

(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate (PubChem CID 90790991) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate
PubChem CID90790991
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate
SMILES[H]/N=C(/CCC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C11H16N2O4/c1-7(2)8(12)3-6-11(16)17-13-9(14)4-5-10(13)15/h4-5,7,12,14-15H,3,6H2,1-2H3/b12-8-
InChIKeyGABMZZQHQWRPHV-WQLSENKSSA-N
XLogP1.31
TPSA95.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 123938405
(2,5-Dihydroxypyrrol-1-yl) 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanoate
CID 124036450
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate (CID 90790991) is (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate is [H]/N=C(/CCC(=O)On1c(O)ccc1O)C(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate?
The InChIKey is GABMZZQHQWRPHV-WQLSENKSSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(2)8(12)3-6-11(16)17-13-9(14)4-5-10(13)15/h4-5,7,12,14-15H,3,6H2,1-2H3/b12-8-.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate?
(2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate has a molecular weight of 240.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-imino-5-methylhexanoate is sourced from PubChem (CID 90790991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).