tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate

C21H29F2N3O4 — CID 38370609

IUPACtert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29F2N3O4/c1-5-25(13-17(27)24-18-15(22)9-6-10-16(18)23)19(28)14-8-7-11-26(12-14)20(29)30-21(2,3)4/h6,9-10,14H,5,7-8,11-13H2,1-4H3,(H,24,27)/t14-/m0/s1
InChIKeyBXXCFSLSVQGZPH-AWEZNQCLSA-N
MW425.48 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 38370609) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID38370609
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Nametert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29F2N3O4/c1-5-25(13-17(27)24-18-15(22)9-6-10-16(18)23)19(28)14-8-7-11-26(12-14)20(29)30-21(2,3)4/h6,9-10,14H,5,7-8,11-13H2,1-4H3,(H,24,27)/t14-/m0/s1
InChIKeyBXXCFSLSVQGZPH-AWEZNQCLSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174804
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
2-[cyclohexylcarbamothioyl(ethyl)amino]-N-(2,6-difluorophenyl)acetamide
CID 2462702
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
1-N-[3-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]phenyl]-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3574463

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate (CID 38370609) is tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate is CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is BXXCFSLSVQGZPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-5-25(13-17(27)24-18-15(22)9-6-10-16(18)23)19(28)14-8-7-11-26(12-14)20(29)30-21(2,3)4/h6,9-10,14H,5,7-8,11-13H2,1-4H3,(H,24,27)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 38370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).