(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3N5O2 — CID 122063940

IUPAC(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H14F3N5O2/c1-8-2-4-9(5-3-8)22-13(18-19-20-22)21-6-10(12(23)24)11(7-21)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyLZCHMPSKTCAOAH-GHMZBOCLSA-N
MW341.29 g/mol
LogP1.67
Rot. Bonds3

About (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063940) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063940
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H14F3N5O2/c1-8-2-4-9(5-3-8)22-13(18-19-20-22)21-6-10(12(23)24)11(7-21)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyLZCHMPSKTCAOAH-GHMZBOCLSA-N
XLogP1.67
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063940) is (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(-n2nnnc2N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LZCHMPSKTCAOAH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-8-2-4-9(5-3-8)22-13(18-19-20-22)21-6-10(12(23)24)11(7-21)14(15,16)17/h2-5,10-11H,6-7H2,1H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methylphenyl)tetrazol-5-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).