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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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).