3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate

C20H27F3N6O4 — CID 118499983

IUPAC3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H26N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1
InChIKeyZFEHUEFJOIHFGI-JYGFLIHTSA-N
MW472.47 g/mol
LogP0.02
Rot. Bonds6

About 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate

3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate (PubChem CID 118499983) has the molecular formula C20H27F3N6O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
PubChem CID118499983
Molecular FormulaC20H27F3N6O4
Molecular Weight472.47 g/mol
Exact Mass472.20
IUPAC Name3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
SMILESCC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H26N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1
InChIKeyZFEHUEFJOIHFGI-JYGFLIHTSA-N
XLogP0.02
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(1S)-2-(6-aminopyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499826
(2S)-4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499840
4,4,4-trifluoro-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]butanoic acid
CID 118499843
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4,4-trifluorobutanoic acid
CID 118499931
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499939
2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
(2,2,2-trifluoroacetyl) (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoate
CID 118499969
(2,2,2-trifluoroacetyl) 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoate
CID 118499986
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
5-[6-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 123491883

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate (CID 118499983) is 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate is CC(C)(C)C(C(=O)O)[C@H](Cc1ccc(C2CC[NH2+]C2)nc1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZFEHUEFJOIHFGI-JYGFLIHTSA-N. The full InChI is InChI=1S/C18H26N6O2.C2HF3O2/c1-18(2,3)15(17(25)26)13(16-21-23-24-22-16)8-11-4-5-14(20-9-11)12-6-7-19-10-12;3-2(4,5)1(6)7/h4-5,9,12-13,15,19H,6-8,10H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t12?,13-,15?;/m0./s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 472.47 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 118499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).