(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate

C11H11N4O2- — CID 6926315

IUPAC(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
SMILESO=C([O-])C[C@@H](Cn1cnnn1)c1ccccc1
InChIInChI=1S/C11H12N4O2/c16-11(17)6-10(7-15-8-12-13-14-15)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/p-1/t10-/m0/s1
InChIKeyBXRQAQUJNCMHOC-JTQLQIEISA-M
MW231.24 g/mol
LogP-0.40
Rot. Bonds5

About (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate

(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate (PubChem CID 6926315) has the molecular formula C11H11N4O2- and a molecular weight of 231.24 g/mol. Its IUPAC name is (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate.

Molecular Properties

Compound Name(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
PubChem CID6926315
Molecular FormulaC11H11N4O2-
Molecular Weight231.24 g/mol
Exact Mass231.09
IUPAC Name(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate
SMILESO=C([O-])C[C@@H](Cn1cnnn1)c1ccccc1
InChIInChI=1S/C11H12N4O2/c16-11(17)6-10(7-15-8-12-13-14-15)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/p-1/t10-/m0/s1
InChIKeyBXRQAQUJNCMHOC-JTQLQIEISA-M
XLogP-0.40
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate?
The IUPAC name of (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate (CID 6926315) is (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate.
What is the SMILES notation for (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate?
The canonical SMILES for (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate is O=C([O-])C[C@@H](Cn1cnnn1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate?
The InChIKey is BXRQAQUJNCMHOC-JTQLQIEISA-M. The full InChI is InChI=1S/C11H12N4O2/c16-11(17)6-10(7-15-8-12-13-14-15)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate?
(3R)-3-phenyl-4-(tetrazol-1-yl)butanoate has a molecular weight of 231.24 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-4-(tetrazol-1-yl)butanoate is sourced from PubChem (CID 6926315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).