methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C25H29N3O5 — CID 178167480

IUPACmethyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CC3CC3C2C(=O)OC)C(=O)C12CC2
InChIInChI=1S/C25H29N3O5/c1-3-20(29)28-12-11-26(24(32)25(28)9-10-25)19(13-16-7-5-4-6-8-16)22(30)27-15-17-14-18(17)21(27)23(31)33-2/h3-8,17-19,21H,1,9-15H2,2H3/t17?,18?,19-,21?/m0/s1
InChIKeyBTZUYKZIZBCGCC-FCOWATRHSA-N
MW451.52 g/mol
LogP1.01
Rot. Bonds6

About methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 178167480) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID178167480
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CC3CC3C2C(=O)OC)C(=O)C12CC2
InChIInChI=1S/C25H29N3O5/c1-3-20(29)28-12-11-26(24(32)25(28)9-10-25)19(13-16-7-5-4-6-8-16)22(30)27-15-17-14-18(17)21(27)23(31)33-2/h3-8,17-19,21H,1,9-15H2,2H3/t17?,18?,19-,21?/m0/s1
InChIKeyBTZUYKZIZBCGCC-FCOWATRHSA-N
XLogP1.01
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one
CID 178167496
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
(1R,2S,5S)-3-[(2R)-2-hydroxy-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 91301418
(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 178168143
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid
CID 178167421
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 178167480) is methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is C=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N2CC3CC3C2C(=O)OC)C(=O)C12CC2.
What is the InChIKey of methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BTZUYKZIZBCGCC-FCOWATRHSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-20(29)28-12-11-26(24(32)25(28)9-10-25)19(13-16-7-5-4-6-8-16)22(30)27-15-17-14-18(17)21(27)23(31)33-2/h3-8,17-19,21H,1,9-15H2,2H3/t17?,18?,19-,21?/m0/s1.
What are the key properties of methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 178167480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).