ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H29ClFN3O4 — CID 1451225

IUPACethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-2-36-25(33)23-22(30-26(34)31-24(23)16-3-7-18(28)8-4-16)15-32-20-11-12-21(32)14-27(35,13-20)17-5-9-19(29)10-6-17/h3-10,20-21,24,35H,2,11-15H2,1H3,(H2,30,31,34)/t20-,21+,24-,27?/m1/s1
InChIKeyXCMGVMZZXNHNBO-JFLZEIQHSA-N
MW514.00 g/mol
LogP4.16
Rot. Bonds6

About ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1451225) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1451225
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Nameethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-2-36-25(33)23-22(30-26(34)31-24(23)16-3-7-18(28)8-4-16)15-32-20-11-12-21(32)14-27(35,13-20)17-5-9-19(29)10-6-17/h3-10,20-21,24,35H,2,11-15H2,1H3,(H2,30,31,34)/t20-,21+,24-,27?/m1/s1
InChIKeyXCMGVMZZXNHNBO-JFLZEIQHSA-N
XLogP4.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1451225) is ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)NC(=O)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XCMGVMZZXNHNBO-JFLZEIQHSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-2-36-25(33)23-22(30-26(34)31-24(23)16-3-7-18(28)8-4-16)15-32-20-11-12-21(32)14-27(35,13-20)17-5-9-19(29)10-6-17/h3-10,20-21,24,35H,2,11-15H2,1H3,(H2,30,31,34)/t20-,21+,24-,27?/m1/s1.
What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-chlorophenyl)-6-[[(1S,5R)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1451225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).