tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate

C23H33FN2O5S — CID 147755323

IUPACtert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C23H33FN2O5S/c1-23(2,3)31-22(28)25-12-9-18(10-13-25)26-11-5-6-17(21(26)27)14-16-7-8-19(15-20(16)24)32(4,29)30/h7-8,15,17-18H,5-6,9-14H2,1-4H3/t17-/m1/s1
InChIKeyHCZQIJCHSVARLD-QGZVFWFLSA-N
MW468.59 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate (PubChem CID 147755323) has the molecular formula C23H33FN2O5S and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate
PubChem CID147755323
Molecular FormulaC23H33FN2O5S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Nametert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C23H33FN2O5S/c1-23(2,3)31-22(28)25-12-9-18(10-13-25)26-11-5-6-17(21(26)27)14-16-7-8-19(15-20(16)24)32(4,29)30/h7-8,15,17-18H,5-6,9-14H2,1-4H3/t17-/m1/s1
InChIKeyHCZQIJCHSVARLD-QGZVFWFLSA-N
XLogP3.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-5672
CID 16007088
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-[1-[3,3-bis(4-fluorophenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 16073659
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(R)-N-(1-(3-(3,4-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073663
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403932
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 71451877
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011734
(R)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-(3,4,5-trifluorophenyl)propyl)piperidin-4-yl)acetamide
CID 16073666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate (CID 147755323) is tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HCZQIJCHSVARLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33FN2O5S/c1-23(2,3)31-22(28)25-12-9-18(10-13-25)26-11-5-6-17(21(26)27)14-16-7-8-19(15-20(16)24)32(4,29)30/h7-8,15,17-18H,5-6,9-14H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-[(2-fluoro-4-methylsulfonylphenyl)methyl]-2-oxopiperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 147755323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).