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

C29H28FNO4 — CID 132543110

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H28FNO4/c1-27(2)16-22(32)29(24(33)19-14-13-17-9-5-6-10-18(17)15-19)23(20-11-7-8-12-21(20)30)31-28(3,25(27)29)26(34)35-4/h5-15,23,25,31H,16H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyBDUVWZQPWHUGKX-LAYJLTFMSA-N
MW473.54 g/mol
LogP5.04
Rot. Bonds4

About 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

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 (PubChem CID 132543110) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID132543110
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21
InChIInChI=1S/C29H28FNO4/c1-27(2)16-22(32)29(24(33)19-14-13-17-9-5-6-10-18(17)15-19)23(20-11-7-8-12-21(20)30)31-28(3,25(27)29)26(34)35-4/h5-15,23,25,31H,16H2,1-4H3/t23-,25?,28-,29+/m0/s1
InChIKeyBDUVWZQPWHUGKX-LAYJLTFMSA-N
XLogP5.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@]2(C(=O)c3ccc4ccccc4c3)C(=O)CC(C)(C)C21.
What is the InChIKey of 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?
The InChIKey is BDUVWZQPWHUGKX-LAYJLTFMSA-N. The full InChI is InChI=1S/C29H28FNO4/c1-27(2)16-22(32)29(24(33)19-14-13-17-9-5-6-10-18(17)15-19)23(20-11-7-8-12-21(20)30)31-28(3,25(27)29)26(34)35-4/h5-15,23,25,31H,16H2,1-4H3/t23-,25?,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132543110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).