methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate

C19H25NO3 — CID 102141683

IUPACmethyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(CCCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C19H25NO3/c1-23-18(22)16-11-14-19(12-7-2-3-8-13-19)20(16)17(21)15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3/t16-/m0/s1
InChIKeyMIVCGMCTECVSFH-INIZCTEOSA-N
MW315.41 g/mol
LogP3.56
Rot. Bonds2

About methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate

methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate (PubChem CID 102141683) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
PubChem CID102141683
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(CCCCCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C19H25NO3/c1-23-18(22)16-11-14-19(12-7-2-3-8-13-19)20(16)17(21)15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3/t16-/m0/s1
InChIKeyMIVCGMCTECVSFH-INIZCTEOSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate (CID 102141683) is methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate is COC(=O)[C@@H]1CCC2(CCCCCC2)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate?
The InChIKey is MIVCGMCTECVSFH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO3/c1-23-18(22)16-11-14-19(12-7-2-3-8-13-19)20(16)17(21)15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate?
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate is sourced from PubChem (CID 102141683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).