4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C19H27N5O2 — CID 123835396

IUPAC4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCc1cc(CC(c2nn[nH]n2)C(C(=O)O)C(C)C)ccc1C1CCNC1
InChIInChI=1S/C19H27N5O2/c1-11(2)17(19(25)26)16(18-21-23-24-22-18)9-13-4-5-15(12(3)8-13)14-6-7-20-10-14/h4-5,8,11,14,16-17,20H,6-7,9-10H2,1-3H3,(H,25,26)(H,21,22,23,24)
InChIKeyIJDFIQWIUSKHIU-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.27
Rot. Bonds7

About 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 123835396) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID123835396
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCc1cc(CC(c2nn[nH]n2)C(C(=O)O)C(C)C)ccc1C1CCNC1
InChIInChI=1S/C19H27N5O2/c1-11(2)17(19(25)26)16(18-21-23-24-22-18)9-13-4-5-15(12(3)8-13)14-6-7-20-10-14/h4-5,8,11,14,16-17,20H,6-7,9-10H2,1-3H3,(H,25,26)(H,21,22,23,24)
InChIKeyIJDFIQWIUSKHIU-UHFFFAOYSA-N
XLogP2.27
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 123835396) is 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is Cc1cc(CC(c2nn[nH]n2)C(C(=O)O)C(C)C)ccc1C1CCNC1.
What is the InChIKey of 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is IJDFIQWIUSKHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-11(2)17(19(25)26)16(18-21-23-24-22-18)9-13-4-5-15(12(3)8-13)14-6-7-20-10-14/h4-5,8,11,14,16-17,20H,6-7,9-10H2,1-3H3,(H,25,26)(H,21,22,23,24).
What are the key properties of 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 357.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 123835396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).