(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid

C13H18N4O2 — CID 98042925

IUPAC(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
SMILESCc1nnn(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)n1
InChIInChI=1S/C13H18N4O2/c1-8-14-16-17(15-8)13-5-9-2-10(6-13)4-12(3-9,7-13)11(18)19/h9-10H,2-7H2,1H3,(H,18,19)/t9-,10-,12?,13?/m1/s1
InChIKeyYUUZUFCTNHPCED-ITSCGTHASA-N
MW262.31 g/mol
LogP1.36
Rot. Bonds2

About (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid

(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid (PubChem CID 98042925) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
PubChem CID98042925
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
SMILESCc1nnn(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)n1
InChIInChI=1S/C13H18N4O2/c1-8-14-16-17(15-8)13-5-9-2-10(6-13)4-12(3-9,7-13)11(18)19/h9-10H,2-7H2,1H3,(H,18,19)/t9-,10-,12?,13?/m1/s1
InChIKeyYUUZUFCTNHPCED-ITSCGTHASA-N
XLogP1.36
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid (CID 98042925) is (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid is Cc1nnn(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)n1.
What is the InChIKey of (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid?
The InChIKey is YUUZUFCTNHPCED-ITSCGTHASA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8-14-16-17(15-8)13-5-9-2-10(6-13)4-12(3-9,7-13)11(18)19/h9-10H,2-7H2,1H3,(H,18,19)/t9-,10-,12?,13?/m1/s1.
What are the key properties of (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid?
(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 98042925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).