3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid

C19H25N5O4 — CID 120700397

IUPAC3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyRRCIYCLKXAKXJW-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.68
Rot. Bonds7

About 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid (PubChem CID 120700397) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
PubChem CID120700397
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27)
InChIKeyRRCIYCLKXAKXJW-UHFFFAOYSA-N
XLogP1.68
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid (CID 120700397) is 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)C(C)n2nnc(-c3ccccc3)n2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RRCIYCLKXAKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-5-28-14-11-19(17(26)27,18(14,3)4)20-16(25)12(2)24-22-15(21-23-24)13-9-7-6-8-10-13/h6-10,12,14H,5,11H2,1-4H3,(H,20,25)(H,26,27).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).