(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C19H25NO5 — CID 166317397

IUPAC(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(=O)N2CC3(C[C@H]2C(=O)O)OCCO3)cc1
InChIInChI=1S/C19H25NO5/c1-18(2,3)14-6-4-13(5-7-14)10-16(21)20-12-19(24-8-9-25-19)11-15(20)17(22)23/h4-7,15H,8-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyLEIKBMJZNHISTB-HNNXBMFYSA-N
MW347.41 g/mol
LogP1.96
Rot. Bonds3

About (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 166317397) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID166317397
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(=O)N2CC3(C[C@H]2C(=O)O)OCCO3)cc1
InChIInChI=1S/C19H25NO5/c1-18(2,3)14-6-4-13(5-7-14)10-16(21)20-12-19(24-8-9-25-19)11-15(20)17(22)23/h4-7,15H,8-12H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyLEIKBMJZNHISTB-HNNXBMFYSA-N
XLogP1.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 166317397) is (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)c1ccc(CC(=O)N2CC3(C[C@H]2C(=O)O)OCCO3)cc1.
What is the InChIKey of (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is LEIKBMJZNHISTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2,3)14-6-4-13(5-7-14)10-16(21)20-12-19(24-8-9-25-19)11-15(20)17(22)23/h4-7,15H,8-12H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 166317397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).