methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate

C32H36N2O3 — CID 42371524

IUPACmethyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O3/c1-37-31(36)27-14-12-24(13-15-27)23-34-20-17-32(18-21-34)22-29(32)30(35)33-19-16-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,28-29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyPKTWVVAGQWMQJI-LJAQVGFWSA-N
MW496.65 g/mol
LogP5.41
Rot. Bonds9

About methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate

methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate (PubChem CID 42371524) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate
PubChem CID42371524
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Namemethyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36N2O3/c1-37-31(36)27-14-12-24(13-15-27)23-34-20-17-32(18-21-34)22-29(32)30(35)33-19-16-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,28-29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyPKTWVVAGQWMQJI-LJAQVGFWSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate with MolForge

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Related Compounds

(2S)-N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42407474
(2R)-6-[(4-ethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26275088
N-(3,3-diphenylpropyl)-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45176540
N-(3,3-diphenylpropyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45253008
N-(3,3-diphenylpropyl)-6-[3-(furan-2-yl)prop-2-enyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 75102703
6-benzyl-N-(2-imidazol-1-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467180
N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
(2S)-N-[2-(2-methoxyphenyl)ethyl]-6-[(3S)-3-phenylbutyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42275265
(2S)-6-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26357999
(2S)-N-(3,3-diphenylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42540711
(2R)-N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42210163
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate (CID 42371524) is methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate?
The InChIKey is PKTWVVAGQWMQJI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-37-31(36)27-14-12-24(13-15-27)23-34-20-17-32(18-21-34)22-29(32)30(35)33-19-16-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,28-29H,16-23H2,1H3,(H,33,35)/t29-/m0/s1.
What are the key properties of methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate?
methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate has a molecular weight of 496.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-(3,3-diphenylpropylcarbamoyl)-6-azaspiro[2.5]octan-6-yl]methyl]benzoate is sourced from PubChem (CID 42371524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).