ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate

C27H32N2O4 — CID 151111758

IUPACethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O4/c1-3-33-25(32)26(2,21-12-8-5-9-13-21)24(31)29-16-14-27(15-17-29)18-23(30)28-19-22(27)20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3,(H,28,30)/t22-,26+/m0/s1
InChIKeyMQGXKZRKMTZNQP-BKMJKUGQSA-N
MW448.56 g/mol
LogP3.42
Rot. Bonds5

About ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate

ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate (PubChem CID 151111758) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate
PubChem CID151111758
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nameethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O4/c1-3-33-25(32)26(2,21-12-8-5-9-13-21)24(31)29-16-14-27(15-17-29)18-23(30)28-19-22(27)20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3,(H,28,30)/t22-,26+/m0/s1
InChIKeyMQGXKZRKMTZNQP-BKMJKUGQSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-phenyl-9-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150878766
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150878767
(5R)-5-phenyl-9-(3,3,3-trifluoro-2-methoxy-2-naphthalen-1-ylpropanoyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150975583
(5R)-9-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
CID 151304861
(5R)-5-(3,4-difluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150207897
(5R)-5-(4-fluoro-3-methylphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151623925
(5R)-5-(2-aminophenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151394267
5-(2-ethylpyrazol-3-yl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150807519
9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 150377693
(5R)-5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150987875
5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 150987874
5-[2-(2-methoxy-2-methylpropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
CID 151749854

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate (CID 151111758) is ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate is CCOC(=O)[C@@](C)(C(=O)N1CCC2(CC1)CC(=O)NC[C@H]2c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate?
The InChIKey is MQGXKZRKMTZNQP-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-33-25(32)26(2,21-12-8-5-9-13-21)24(31)29-16-14-27(15-17-29)18-23(30)28-19-22(27)20-10-6-4-7-11-20/h4-13,22H,3,14-19H2,1-2H3,(H,28,30)/t22-,26+/m0/s1.
What are the key properties of ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate?
ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate has a molecular weight of 448.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-oxo-3-[(5R)-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl]-2-phenylpropanoate is sourced from PubChem (CID 151111758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).