tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C25H35BrN2O4 — CID 156562120

IUPACtert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)/C(=C(\C)NC(C)C1CC2CN(C(=O)OC(C)(C)C)CC2C1)c1ccccc1Br
InChIInChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)31-6)20-9-7-8-10-21(20)26)17-11-18-13-28(14-19(18)12-17)24(30)32-25(3,4)5/h7-10,15,17-19,27H,11-14H2,1-6H3/b22-16+
InChIKeyZGESPXWDSWHGHY-CJLVFECKSA-N
MW507.47 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 156562120) has the molecular formula C25H35BrN2O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID156562120
Molecular FormulaC25H35BrN2O4
Molecular Weight507.47 g/mol
Exact Mass506.18
IUPAC Nametert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCOC(=O)/C(=C(\C)NC(C)C1CC2CN(C(=O)OC(C)(C)C)CC2C1)c1ccccc1Br
InChIInChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)31-6)20-9-7-8-10-21(20)26)17-11-18-13-28(14-19(18)12-17)24(30)32-25(3,4)5/h7-10,15,17-19,27H,11-14H2,1-6H3/b22-16+
InChIKeyZGESPXWDSWHGHY-CJLVFECKSA-N
XLogP5.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-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

Related Compounds

3-[5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropanoic acid
CID 156540319
tert-butyl 4-[(1R)-1-(2,3-dimethylindol-1-yl)ethyl]piperidine-1-carboxylate;carbon dioxide;methyl (E)-2-(2-bromophenyl)-3-[[(1R)-1-cyclohexylethyl]amino]but-2-enoate
CID 161110322
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
methyl 2-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]indole-3-carboxylate
CID 175400731
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 156562120) is tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is COC(=O)/C(=C(\C)NC(C)C1CC2CN(C(=O)OC(C)(C)C)CC2C1)c1ccccc1Br.
What is the InChIKey of tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is ZGESPXWDSWHGHY-CJLVFECKSA-N. The full InChI is InChI=1S/C25H35BrN2O4/c1-15(27-16(2)22(23(29)31-6)20-9-7-8-10-21(20)26)17-11-18-13-28(14-19(18)12-17)24(30)32-25(3,4)5/h7-10,15,17-19,27H,11-14H2,1-6H3/b22-16+.
What are the key properties of tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[[(E)-3-(2-bromophenyl)-4-methoxy-4-oxobut-2-en-2-yl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 156562120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).