(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H24BrNO4 — CID 95345869

IUPAC(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC12CCN(C(=O)C1(c3cccc(Br)c3)CCOCC1)CC2
InChIInChI=1S/C20H24BrNO4/c21-15-3-1-2-14(12-15)20(6-10-26-11-7-20)18(25)22-8-4-19(5-9-22)13-16(19)17(23)24/h1-3,12,16H,4-11,13H2,(H,23,24)/t16-/m0/s1
InChIKeyNDTJTHPBBJRHRG-INIZCTEOSA-N
MW422.32 g/mol
LogP3.21
Rot. Bonds3

About (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 95345869) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID95345869
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Name(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC12CCN(C(=O)C1(c3cccc(Br)c3)CCOCC1)CC2
InChIInChI=1S/C20H24BrNO4/c21-15-3-1-2-14(12-15)20(6-10-26-11-7-20)18(25)22-8-4-19(5-9-22)13-16(19)17(23)24/h1-3,12,16H,4-11,13H2,(H,23,24)/t16-/m0/s1
InChIKeyNDTJTHPBBJRHRG-INIZCTEOSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
6-[1-(3-chlorophenyl)cyclopentanecarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174947
6-[1-(3-fluorophenyl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174632
[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
CID 124593829
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763
1-[4-[1-(3-bromophenyl)cyclopentanecarbonyl]piperazin-1-yl]ethanone
CID 39975229
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
(5R)-9-[1-(3-bromophenyl)cyclopentanecarbonyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151941208
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 95345869) is (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)[C@@H]1CC12CCN(C(=O)C1(c3cccc(Br)c3)CCOCC1)CC2.
What is the InChIKey of (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is NDTJTHPBBJRHRG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24BrNO4/c21-15-3-1-2-14(12-15)20(6-10-26-11-7-20)18(25)22-8-4-19(5-9-22)13-16(19)17(23)24/h1-3,12,16H,4-11,13H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 422.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 95345869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).