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

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Related Compounds

dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 1-acetyl-1-azaspiro[5.5]undecane-2-carboxylate
CID 134859614
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
[(3R)-3-methyl-1-oxa-4-azaspiro[4.6]undecan-4-yl]-phenylmethanone
CID 101140234
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671

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).