methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C27H27ClF2N2O4 — CID 25067581

IUPACmethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClF2N2O4/c1-36-25(33)24-21(20-8-6-18(29)14-22(20)30)15-19-7-9-23(24)32(19)26(34)31-12-10-27(35,11-13-31)16-2-4-17(28)5-3-16/h2-6,8,14,19,23,35H,7,9-13,15H2,1H3/t19-,23+/m0/s1
InChIKeyQQYDIZBNOJNBDE-WMZHIEFXSA-N
MW516.97 g/mol
LogP4.89
Rot. Bonds3

About methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067581) has the molecular formula C27H27ClF2N2O4 and a molecular weight of 516.97 g/mol. Its IUPAC name is methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067581
Molecular FormulaC27H27ClF2N2O4
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Namemethyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H27ClF2N2O4/c1-36-25(33)24-21(20-8-6-18(29)14-22(20)30)15-19-7-9-23(24)32(19)26(34)31-12-10-27(35,11-13-31)16-2-4-17(28)5-3-16/h2-6,8,14,19,23,35H,7,9-13,15H2,1H3/t19-,23+/m0/s1
InChIKeyQQYDIZBNOJNBDE-WMZHIEFXSA-N
XLogP4.89
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067581) is methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is QQYDIZBNOJNBDE-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H27ClF2N2O4/c1-36-25(33)24-21(20-8-6-18(29)14-22(20)30)15-19-7-9-23(24)32(19)26(34)31-12-10-27(35,11-13-31)16-2-4-17(28)5-3-16/h2-6,8,14,19,23,35H,7,9-13,15H2,1H3/t19-,23+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 516.97 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).