(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid

C11H11FN4O2 — CID 39870893

IUPAC(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid
SMILESCc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H11FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyHGXHEJIMLZVGRV-JTQLQIEISA-N
MW250.23 g/mol
LogP0.99
Rot. Bonds4

About (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid

(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid (PubChem CID 39870893) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid
PubChem CID39870893
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid
SMILESCc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H11FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyHGXHEJIMLZVGRV-JTQLQIEISA-N
XLogP0.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 658345
2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid
CID 3159646
(2S)-3-methyl-2-[[1-(3-phenylpropyl)tetrazol-5-yl]methylamino]butanoic acid
CID 155512665
2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanoic acid
CID 12967958
3-(4-fluorophenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 42962342
8-(5-Benzhydryltetrazol-1-yl)octanoic acid
CID 10385001
9-(5-Benzhydryltetrazol-1-yl)nonanoic acid
CID 10385854
3-(3-fluorophenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 42962345
5-Benzyltetrazolylacetic acid
CID 14711269
Methyl 2-(5-methyltetrazol-1-yl)-3-phenylpropanoate
CID 12967956
3-Phenyl-2-(1H-tetrazol-1-yl)propanoic acid monohydrate
CID 139079910
(2R)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid
CID 39870897

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid (CID 39870893) is (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid is Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid?
The InChIKey is HGXHEJIMLZVGRV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid?
(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid has a molecular weight of 250.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoic acid is sourced from PubChem (CID 39870893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).