methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C30H31FN2O6 — CID 50919302

IUPACmethyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2C(CC(=O)C(=O)N3CCCC3)C(=O)C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C30H31FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,21,23,26H,5-6,13-18H2,1H3/t21-,23?,26+,30+/m0/s1
InChIKeyADNFPHDFCQHUOV-NRHLGTMWSA-N
MW534.58 g/mol
LogP2.84
Rot. Bonds7

About methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 50919302) has the molecular formula C30H31FN2O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID50919302
Molecular FormulaC30H31FN2O6
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Namemethyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2C(CC(=O)C(=O)N3CCCC3)C(=O)C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C30H31FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,21,23,26H,5-6,13-18H2,1H3/t21-,23?,26+,30+/m0/s1
InChIKeyADNFPHDFCQHUOV-NRHLGTMWSA-N
XLogP2.84
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 50919302) is methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2C(CC(=O)C(=O)N3CCCC3)C(=O)C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is ADNFPHDFCQHUOV-NRHLGTMWSA-N. The full InChI is InChI=1S/C30H31FN2O6/c1-39-29(38)30(17-19-9-11-22(31)12-10-19)26-21(18-33(30)27(36)20-7-3-2-4-8-20)15-24(34)23(26)16-25(35)28(37)32-13-5-6-14-32/h2-4,7-12,21,23,26H,5-6,13-18H2,1H3/t21-,23?,26+,30+/m0/s1.
What are the key properties of methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,6aR)-2-benzoyl-4-(2,3-dioxo-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 50919302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).