3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate

C21H28F3N5O4 — CID 118499881

IUPAC3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-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)cc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-19(2,3)16(18(25)26)15(17-21-23-24-22-17)10-12-4-6-13(7-5-12)14-8-9-20-11-14;3-2(4,5)1(6)7/h4-7,14-16,20H,8-11H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t14?,15-,16?;/m0./s1
InChIKeyBKBXNQNSJRMHMZ-ZXDOJCRSSA-N
MW471.48 g/mol
LogP0.62
Rot. Bonds6

About 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate

3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate (PubChem CID 118499881) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
PubChem CID118499881
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-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)cc1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-19(2,3)16(18(25)26)15(17-21-23-24-22-17)10-12-4-6-13(7-5-12)14-8-9-20-11-14;3-2(4,5)1(6)7/h4-7,14-16,20H,8-11H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t14?,15-,16?;/m0./s1
InChIKeyBKBXNQNSJRMHMZ-ZXDOJCRSSA-N
XLogP0.62
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate (CID 118499881) is 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-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)cc1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is BKBXNQNSJRMHMZ-ZXDOJCRSSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-19(2,3)16(18(25)26)15(17-21-23-24-22-17)10-12-4-6-13(7-5-12)14-8-9-20-11-14;3-2(4,5)1(6)7/h4-7,14-16,20H,8-11H2,1-3H3,(H,25,26)(H,21,22,23,24);(H,6,7)/t14?,15-,16?;/m0./s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate?
3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 471.48 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 118499881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).