tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate

C22H31F2N3O5S — CID 51961604

IUPACtert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1
InChIInChI=1S/C22H31F2N3O5S/c1-22(2,3)32-21(29)26-10-4-6-15(13-26)20(28)25-17-7-5-11-27(14-17)33(30,31)19-9-8-16(23)12-18(19)24/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,25,28)/t15-,17+/m1/s1
InChIKeyPYPFCGCKGRGDQK-WBVHZDCISA-N
MW487.57 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 51961604) has the molecular formula C22H31F2N3O5S and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID51961604
Molecular FormulaC22H31F2N3O5S
Molecular Weight487.57 g/mol
Exact Mass487.20
IUPAC Nametert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1
InChIInChI=1S/C22H31F2N3O5S/c1-22(2,3)32-21(29)26-10-4-6-15(13-26)20(28)25-17-7-5-11-27(14-17)33(30,31)19-9-8-16(23)12-18(19)24/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,25,28)/t15-,17+/m1/s1
InChIKeyPYPFCGCKGRGDQK-WBVHZDCISA-N
XLogP2.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 129377148
tert-butyl (3R)-3-[[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961600
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)piperidine-1-carboxylate
CID 55438903
N-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68873987
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl (3R)-3-[(2-amino-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(2-amino-5-fluorophenyl)carbamoyl]piperidine-1-carboxylate;4-fluorobenzene-1,2-diamine;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 158817520
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
N-[(3S)-1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-3-yl]-2-methylpropanamide
CID 95159918
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate (CID 51961604) is tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is PYPFCGCKGRGDQK-WBVHZDCISA-N. The full InChI is InChI=1S/C22H31F2N3O5S/c1-22(2,3)32-21(29)26-10-4-6-15(13-26)20(28)25-17-7-5-11-27(14-17)33(30,31)19-9-8-16(23)12-18(19)24/h8-9,12,15,17H,4-7,10-11,13-14H2,1-3H3,(H,25,28)/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51961604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).