2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride

C16H21BrClNO3 — CID 71432598

IUPAC2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccc(Br)cc2)CC12CCOCC2
InChIInChI=1S/C16H20BrNO3.ClH/c17-13-3-1-12(2-4-13)9-18-10-14(15(19)20)16(11-18)5-7-21-8-6-16;/h1-4,14H,5-11H2,(H,19,20);1H
InChIKeyZRXUMHSHJHYNGK-UHFFFAOYSA-N
MW390.71 g/mol
LogP3.18
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride

2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride (PubChem CID 71432598) has the molecular formula C16H21BrClNO3 and a molecular weight of 390.71 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
PubChem CID71432598
Molecular FormulaC16H21BrClNO3
Molecular Weight390.71 g/mol
Exact Mass389.04
IUPAC Name2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccc(Br)cc2)CC12CCOCC2
InChIInChI=1S/C16H20BrNO3.ClH/c17-13-3-1-12(2-4-13)9-18-10-14(15(19)20)16(11-18)5-7-21-8-6-16;/h1-4,14H,5-11H2,(H,19,20);1H
InChIKeyZRXUMHSHJHYNGK-UHFFFAOYSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598729
[2-[(4-fluorophenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131651785
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
[(4S)-2-[(4-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 97451928
(4S)-2-[(4-fluorophenyl)methyl]-8-methyl-2,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 51440317
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-amine
CID 83825243
2-benzyl-8-oxa-2-azaspiro[4.5]decane-4-carbaldehyde
CID 170758168
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
CID 154921019
N-propan-2-yl-2-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155823826

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride (CID 71432598) is 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(Cc2ccc(Br)cc2)CC12CCOCC2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride?
The InChIKey is ZRXUMHSHJHYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3.ClH/c17-13-3-1-12(2-4-13)9-18-10-14(15(19)20)16(11-18)5-7-21-8-6-16;/h1-4,14H,5-11H2,(H,19,20);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride?
2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride has a molecular weight of 390.71 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 71432598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).