9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

C17H25N3O3 — CID 135305096

IUPAC9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc(N2CCC3(CCN(C(=O)O)CC3)CC2)ccc1N
InChIInChI=1S/C17H25N3O3/c1-23-15-12-13(2-3-14(15)18)19-8-4-17(5-9-19)6-10-20(11-7-17)16(21)22/h2-3,12H,4-11,18H2,1H3,(H,21,22)
InChIKeyKOXKIJIKVPOMRV-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.64
Rot. Bonds2

About 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid

9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 135305096) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
PubChem CID135305096
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
SMILESCOc1cc(N2CCC3(CCN(C(=O)O)CC3)CC2)ccc1N
InChIInChI=1S/C17H25N3O3/c1-23-15-12-13(2-3-14(15)18)19-8-4-17(5-9-19)6-10-20(11-7-17)16(21)22/h2-3,12H,4-11,18H2,1H3,(H,21,22)
InChIKeyKOXKIJIKVPOMRV-UHFFFAOYSA-N
XLogP2.64
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)aniline
CID 141427252
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
CID 123559736
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 57416121
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
1-(4-amino-3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)piperidin-4-ol
CID 145320418
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370
(4-amino-3-methoxyphenyl)-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 118286378
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
CID 89393426
CID 89393426
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232

Frequently Asked Questions

What is the IUPAC name of 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid (CID 135305096) is 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is COc1cc(N2CCC3(CCN(C(=O)O)CC3)CC2)ccc1N.
What is the InChIKey of 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is KOXKIJIKVPOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-15-12-13(2-3-14(15)18)19-8-4-17(5-9-19)6-10-20(11-7-17)16(21)22/h2-3,12H,4-11,18H2,1H3,(H,21,22).
What are the key properties of 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid?
9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 135305096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).