(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid

C15H19NO4 — CID 68744279

IUPAC(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CC[C@H]1Nc1ccccc1)OCCO2
InChIInChI=1S/C15H19NO4/c17-14(18)12-10-15(19-8-9-20-15)7-6-13(12)16-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyRLUGHHQJJCOZMU-QWHCGFSZSA-N
MW277.32 g/mol
LogP2.09
Rot. Bonds3

About (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid

(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid (PubChem CID 68744279) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid.

Molecular Properties

Compound Name(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
PubChem CID68744279
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CC[C@H]1Nc1ccccc1)OCCO2
InChIInChI=1S/C15H19NO4/c17-14(18)12-10-15(19-8-9-20-15)7-6-13(12)16-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyRLUGHHQJJCOZMU-QWHCGFSZSA-N
XLogP2.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid?
The IUPAC name of (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid (CID 68744279) is (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid.
What is the SMILES notation for (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid?
The canonical SMILES for (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid is O=C(O)[C@H]1CC2(CC[C@H]1Nc1ccccc1)OCCO2.
What is the InChIKey of (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid?
The InChIKey is RLUGHHQJJCOZMU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(18)12-10-15(19-8-9-20-15)7-6-13(12)16-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid?
(7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-anilino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid is sourced from PubChem (CID 68744279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).