2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C22H30N2O5 — CID 138810462

IUPAC2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCc1c(NC(=O)C(C)(C)C)cccc1C(=O)N1CC(C(=O)O)C2(CCOCC2)C1
InChIInChI=1S/C22H30N2O5/c1-14-15(6-5-7-17(14)23-20(28)21(2,3)4)18(25)24-12-16(19(26)27)22(13-24)8-10-29-11-9-22/h5-7,16H,8-13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyCZNMNUYMMORWKE-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.93
Rot. Bonds3

About 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 138810462) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID138810462
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCc1c(NC(=O)C(C)(C)C)cccc1C(=O)N1CC(C(=O)O)C2(CCOCC2)C1
InChIInChI=1S/C22H30N2O5/c1-14-15(6-5-7-17(14)23-20(28)21(2,3)4)18(25)24-12-16(19(26)27)22(13-24)8-10-29-11-9-22/h5-7,16H,8-13H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyCZNMNUYMMORWKE-UHFFFAOYSA-N
XLogP2.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 138810462) is 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is Cc1c(NC(=O)C(C)(C)C)cccc1C(=O)N1CC(C(=O)O)C2(CCOCC2)C1.
What is the InChIKey of 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is CZNMNUYMMORWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-14-15(6-5-7-17(14)23-20(28)21(2,3)4)18(25)24-12-16(19(26)27)22(13-24)8-10-29-11-9-22/h5-7,16H,8-13H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropanoylamino)-2-methylbenzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 138810462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).