(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid

C15H16F2N4O2 — CID 166456768

IUPAC(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
SMILESCn1nnc(-c2ccc([C@@H](C(=O)O)[C@@H]3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C15H16F2N4O2/c1-21-19-13(18-20-21)10-4-2-9(3-5-10)12(14(22)23)11-6-7-15(16,17)8-11/h2-5,11-12H,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyDKIRBPJLZFNIPH-VXGBXAGGSA-N
MW322.32 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid

(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid (PubChem CID 166456768) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
PubChem CID166456768
Molecular FormulaC15H16F2N4O2
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid
SMILESCn1nnc(-c2ccc([C@@H](C(=O)O)[C@@H]3CCC(F)(F)C3)cc2)n1
InChIInChI=1S/C15H16F2N4O2/c1-21-19-13(18-20-21)10-4-2-9(3-5-10)12(14(22)23)11-6-7-15(16,17)8-11/h2-5,11-12H,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyDKIRBPJLZFNIPH-VXGBXAGGSA-N
XLogP2.48
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid (CID 166456768) is (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid is Cn1nnc(-c2ccc([C@@H](C(=O)O)[C@@H]3CCC(F)(F)C3)cc2)n1.
What is the InChIKey of (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid?
The InChIKey is DKIRBPJLZFNIPH-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-21-19-13(18-20-21)10-4-2-9(3-5-10)12(14(22)23)11-6-7-15(16,17)8-11/h2-5,11-12H,6-8H2,1H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid?
(2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetic acid is sourced from PubChem (CID 166456768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).