(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C14H25NO4 — CID 146563056

IUPAC(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@@H]1OC(C(C)(C)C)C2(CCN(C(=O)O)CC2)C1O
InChIInChI=1S/C14H25NO4/c1-9-10(16)14(11(19-9)13(2,3)4)5-7-15(8-6-14)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10?,11?/m0/s1
InChIKeyAQRMVVWNKDEADG-WHXUTIOJSA-N
MW271.36 g/mol
LogP1.94
Rot. Bonds

About (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 146563056) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID146563056
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@@H]1OC(C(C)(C)C)C2(CCN(C(=O)O)CC2)C1O
InChIInChI=1S/C14H25NO4/c1-9-10(16)14(11(19-9)13(2,3)4)5-7-15(8-6-14)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10?,11?/m0/s1
InChIKeyAQRMVVWNKDEADG-WHXUTIOJSA-N
XLogP1.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 146563056) is (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is C[C@@H]1OC(C(C)(C)C)C2(CCN(C(=O)O)CC2)C1O.
What is the InChIKey of (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is AQRMVVWNKDEADG-WHXUTIOJSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9-10(16)14(11(19-9)13(2,3)4)5-7-15(8-6-14)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,17,18)/t9-,10?,11?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-4-hydroxy-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 146563056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).