methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate

C11H18N2O3 — CID 115123544

IUPACmethyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate
SMILESCOC(=O)CCC(O)CN(C)c1cc[nH]c1
InChIInChI=1S/C11H18N2O3/c1-13(9-5-6-12-7-9)8-10(14)3-4-11(15)16-2/h5-7,10,12,14H,3-4,8H2,1-2H3
InChIKeyPSIXVYOFOTYLMK-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.76
Rot. Bonds6

About methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate

methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate (PubChem CID 115123544) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate
PubChem CID115123544
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate
SMILESCOC(=O)CCC(O)CN(C)c1cc[nH]c1
InChIInChI=1S/C11H18N2O3/c1-13(9-5-6-12-7-9)8-10(14)3-4-11(15)16-2/h5-7,10,12,14H,3-4,8H2,1-2H3
InChIKeyPSIXVYOFOTYLMK-UHFFFAOYSA-N
XLogP0.76
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-5-[methyl-(1-methylpyrrolidin-3-yl)amino]pentanoate
CID 115123565
methyl 4-hydroxy-5-[methyl(pyridin-4-ylmethyl)amino]pentanoate
CID 115123618
methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
CID 115123263
5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
CID 115122614
methyl 5-[cyclohexyl(methyl)amino]-4-hydroxypentanoate
CID 115123560
methyl (4R)-4-hydroxy-5-phenylselanylpentanoate
CID 101347275
methyl 4-hydroxy-5-[methyl(2-pyridin-3-ylethyl)amino]pentanoate
CID 115123658
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612
methyl (4R)-4-hydroxy-5-(methylamino)pentanoate
CID 129125188
1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514513
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
methyl 4,8-dihydroxyoctanoate
CID 174750860

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate?
The IUPAC name of methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate (CID 115123544) is methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate.
What is the SMILES notation for methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate?
The canonical SMILES for methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate is COC(=O)CCC(O)CN(C)c1cc[nH]c1.
What is the InChIKey of methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate?
The InChIKey is PSIXVYOFOTYLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-13(9-5-6-12-7-9)8-10(14)3-4-11(15)16-2/h5-7,10,12,14H,3-4,8H2,1-2H3.
What are the key properties of methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate?
methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate has a molecular weight of 226.28 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate is sourced from PubChem (CID 115123544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).