4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid

C16H19NO6 — CID 68812719

IUPAC4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO6/c18-14(19)13-11-23-16(6-8-21-9-7-16)17(13)15(20)22-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyNEMJYOYNAACYIT-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.62
Rot. Bonds3

About 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid

4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 68812719) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID68812719
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO6/c18-14(19)13-11-23-16(6-8-21-9-7-16)17(13)15(20)22-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19)
InChIKeyNEMJYOYNAACYIT-UHFFFAOYSA-N
XLogP1.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 68812719) is 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1COC2(CCOCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is NEMJYOYNAACYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c18-14(19)13-11-23-16(6-8-21-9-7-16)17(13)15(20)22-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,19).
What are the key properties of 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid?
4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxycarbonyl-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 68812719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).