(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C17H23NO4 — CID 51440237

IUPAC(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)c1
InChIInChI=1S/C17H23NO4/c1-21-14-4-2-3-13(9-14)10-18-11-15(16(19)20)17(12-18)5-7-22-8-6-17/h2-4,9,15H,5-8,10-12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyIBRGJBHIFHJDGD-HNNXBMFYSA-N
MW305.37 g/mol
LogP2.01
Rot. Bonds4

About (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 51440237) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID51440237
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESCOc1cccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)c1
InChIInChI=1S/C17H23NO4/c1-21-14-4-2-3-13(9-14)10-18-11-15(16(19)20)17(12-18)5-7-22-8-6-17/h2-4,9,15H,5-8,10-12H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyIBRGJBHIFHJDGD-HNNXBMFYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
2-[(4-bromophenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
CID 71432598
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
[(4S)-2-[(4-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 97451928
N-ethyl-2-[[3-(2-hydroxyethoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155875271
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
[2-(3-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131654519
2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598729
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 51440237) is (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is COc1cccc(CN2C[C@@H](C(=O)O)C3(CCOCC3)C2)c1.
What is the InChIKey of (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is IBRGJBHIFHJDGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-14-4-2-3-13(9-14)10-18-11-15(16(19)20)17(12-18)5-7-22-8-6-17/h2-4,9,15H,5-8,10-12H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 51440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).