methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate

C20H28F2N2O3 — CID 176939586

IUPACmethyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate
SMILESCOCCNc1cc(C(=O)OC)c(C)cc1C1CC2(CCN1)CC(F)(F)C2
InChIInChI=1S/C20H28F2N2O3/c1-13-8-15(16(24-6-7-26-2)9-14(13)18(25)27-3)17-10-19(4-5-23-17)11-20(21,22)12-19/h8-9,17,23-24H,4-7,10-12H2,1-3H3
InChIKeyWBBBHXMVPWTHHT-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.68
Rot. Bonds6

About methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate

methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate (PubChem CID 176939586) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate
PubChem CID176939586
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Namemethyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate
SMILESCOCCNc1cc(C(=O)OC)c(C)cc1C1CC2(CCN1)CC(F)(F)C2
InChIInChI=1S/C20H28F2N2O3/c1-13-8-15(16(24-6-7-26-2)9-14(13)18(25)27-3)17-10-19(4-5-23-17)11-20(21,22)12-19/h8-9,17,23-24H,4-7,10-12H2,1-3H3
InChIKeyWBBBHXMVPWTHHT-UHFFFAOYSA-N
XLogP3.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 5-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)pyridine-2-carboxylate;hydrochloride
CID 170975594
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
methyl 4-[2,2-difluoro-7-[2-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-7-azaspiro[3.5]nonan-6-yl]benzoate
CID 170273302
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride
CID 118250742
N-(2-methoxyethyl)-4-methyl-3-piperidin-4-ylbenzamide;hydrochloride
CID 171361829
methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
CID 67503490
methyl 2,5-dimethyl-4-morpholin-2-ylbenzoate
CID 176562995
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate?
The IUPAC name of methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate (CID 176939586) is methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate?
The canonical SMILES for methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate is COCCNc1cc(C(=O)OC)c(C)cc1C1CC2(CCN1)CC(F)(F)C2.
What is the InChIKey of methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate?
The InChIKey is WBBBHXMVPWTHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-13-8-15(16(24-6-7-26-2)9-14(13)18(25)27-3)17-10-19(4-5-23-17)11-20(21,22)12-19/h8-9,17,23-24H,4-7,10-12H2,1-3H3.
What are the key properties of methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate?
methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate has a molecular weight of 382.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)-5-(2-methoxyethylamino)-2-methylbenzoate is sourced from PubChem (CID 176939586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).