methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

C29H27BrFNO4 — CID 132543108

IUPACmethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H27BrFNO4/c1-27(2)15-22(33)29(24(34)19-10-9-16-7-5-6-8-17(16)13-19)23(18-11-12-21(31)20(30)14-18)32-28(3,25(27)29)26(35)36-4/h5-14,23,25,32H,15H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyRGDATPPBAPWNFH-LAYJLTFMSA-N
MW552.44 g/mol
LogP5.80
Rot. Bonds4

About methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate

methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (PubChem CID 132543108) has the molecular formula C29H27BrFNO4 and a molecular weight of 552.44 g/mol. Its IUPAC name is methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
PubChem CID132543108
Molecular FormulaC29H27BrFNO4
Molecular Weight552.44 g/mol
Exact Mass551.11
IUPAC Namemethyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H27BrFNO4/c1-27(2)15-22(33)29(24(34)19-10-9-16-7-5-6-8-17(16)13-19)23(18-11-12-21(31)20(30)14-18)32-28(3,25(27)29)26(35)36-4/h5-14,23,25,32H,15H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyRGDATPPBAPWNFH-LAYJLTFMSA-N
XLogP5.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (2'R,3'S,5'R)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenyl-2'-(trifluoromethyl)spiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 139194167
methyl (1S,3S,6aR)-1-(3-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543103
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6-oxo-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543104
methyl (1R,3S,6aR)-1-(2-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543110
methyl (1S,3S,6aR)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1-phenyl-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543096
methyl (1S,3S,6aR)-3,4,4-trimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543100
methyl (1S,3S,6aR)-3-benzyl-4,4-dimethyl-6-oxo-1-phenyl-6a-(4-phenylbenzoyl)-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 132543101
ethyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177433359
methyl (7E)-7-benzylidene-1-(1-bromonaphthalen-2-yl)-6-oxo-4-phenyl-2-azaspiro[4.5]decane-3-carboxylate
CID 177500795
methyl (2'R,3'R,5'S)-3'-(4-bromophenyl)-1,3-dioxo-5'-phenylspiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177515859
methyl (2'R,3'R,5'R)-5'-(1-bromonaphthalen-2-yl)-3'-(4-bromophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177579728

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate (CID 132543108) is methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc(F)c(Br)c2)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21.
What is the InChIKey of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is RGDATPPBAPWNFH-LAYJLTFMSA-N. The full InChI is InChI=1S/C29H27BrFNO4/c1-27(2)15-22(33)29(24(34)19-10-9-16-7-5-6-8-17(16)13-19)23(18-11-12-21(31)20(30)14-18)32-28(3,25(27)29)26(35)36-4/h5-14,23,25,32H,15H2,1-4H3/t23-,25?,28-,29+/m0/s1.
What are the key properties of methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate?
methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 552.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6aR)-1-(3-bromo-4-fluorophenyl)-3,4,4-trimethyl-6a-(naphthalene-2-carbonyl)-6-oxo-1,2,3a,5-tetrahydrocyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 132543108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).