4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H19BrN2O4 — CID 75360357

IUPAC4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-18-7-5-16(6-8-18)19(13(10-23-16)15(21)22)14(20)11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,21,22)
InChIKeyMCDUZUMCXFJCBI-UHFFFAOYSA-N
MW383.24 g/mol
LogP1.80
Rot. Bonds2

About 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360357) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360357
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H19BrN2O4/c1-18-7-5-16(6-8-18)19(13(10-23-16)15(21)22)14(20)11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,21,22)
InChIKeyMCDUZUMCXFJCBI-UHFFFAOYSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658043
(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658061
(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658062
(3R)-8-methyl-4-(naphthalene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658048
4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360373
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658098
(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658196
4-(furan-2-carbonyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360343
4-(3-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360256
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
(3S)-8-benzyl-4-[3-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658644

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360357) is 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MCDUZUMCXFJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-18-7-5-16(6-8-18)19(13(10-23-16)15(21)22)14(20)11-3-2-4-12(17)9-11/h2-4,9,13H,5-8,10H2,1H3,(H,21,22).
What are the key properties of 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 383.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).