2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H29FN5O3+ — CID 163657965

IUPAC2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(C[NH+]2CCC(O)C2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H28FN5O3/c1-12(2)7-17(20(28)29)16(19-22-24-25-23-19)8-13-3-4-14(18(21)9-13)10-26-6-5-15(27)11-26/h3-4,9,12,15-17,27H,5-8,10-11H2,1-2H3,(H,28,29)(H,22,23,24,25)/p+1
InChIKeyIRWQPNDUKZPTBJ-UHFFFAOYSA-O
MW406.48 g/mol
LogP0.56
Rot. Bonds9

About 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 163657965) has the molecular formula C20H29FN5O3+ and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID163657965
Molecular FormulaC20H29FN5O3+
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(C[NH+]2CCC(O)C2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C20H28FN5O3/c1-12(2)7-17(20(28)29)16(19-22-24-25-23-19)8-13-3-4-14(18(21)9-13)10-26-6-5-15(27)11-26/h3-4,9,12,15-17,27H,5-8,10-11H2,1-2H3,(H,28,29)(H,22,23,24,25)/p+1
InChIKeyIRWQPNDUKZPTBJ-UHFFFAOYSA-O
XLogP0.56
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S,3S)-3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-fluorophenyl]methyl-(3-hydroxybutyl)azanium
CID 144957501
(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506408
(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
CID 129240213
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
(2S)-2-[(1S)-2-[5-(2-amino-4-pyridinyl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506599
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(2S)-5-[(2S)-4-methyl-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoyl]oxy-2-[(1S)-2-(4-methylsulfonylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129273544
(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 163657965) is 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(Cc1ccc(C[NH+]2CCC(O)C2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is IRWQPNDUKZPTBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28FN5O3/c1-12(2)7-17(20(28)29)16(19-22-24-25-23-19)8-13-3-4-14(18(21)9-13)10-26-6-5-15(27)11-26/h3-4,9,12,15-17,27H,5-8,10-11H2,1-2H3,(H,28,29)(H,22,23,24,25)/p+1.
What are the key properties of 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 406.48 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 163657965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).