(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C20H27NO4 — CID 95657962

IUPAC(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2[C@H](C(=O)O)COC23CCC(C)CC3)c(C)c1
InChIInChI=1S/C20H27NO4/c1-12-5-7-20(8-6-12)21(16(11-25-20)19(23)24)18(22)17-14(3)9-13(2)10-15(17)4/h9-10,12,16H,5-8,11H2,1-4H3,(H,23,24)/t12?,16-,20?/m0/s1
InChIKeyNYLXLFPDHCGQGP-DBCMNUGHSA-N
MW345.44 g/mol
LogP3.44
Rot. Bonds2

About (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657962) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657962
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)N2[C@H](C(=O)O)COC23CCC(C)CC3)c(C)c1
InChIInChI=1S/C20H27NO4/c1-12-5-7-20(8-6-12)21(16(11-25-20)19(23)24)18(22)17-14(3)9-13(2)10-15(17)4/h9-10,12,16H,5-8,11H2,1-4H3,(H,23,24)/t12?,16-,20?/m0/s1
InChIKeyNYLXLFPDHCGQGP-DBCMNUGHSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657962) is (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is Cc1cc(C)c(C(=O)N2[C@H](C(=O)O)COC23CCC(C)CC3)c(C)c1.
What is the InChIKey of (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is NYLXLFPDHCGQGP-DBCMNUGHSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12-5-7-20(8-6-12)21(16(11-25-20)19(23)24)18(22)17-14(3)9-13(2)10-15(17)4/h9-10,12,16H,5-8,11H2,1-4H3,(H,23,24)/t12?,16-,20?/m0/s1.
What are the key properties of (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).