methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate

C21H23F2N3O4 — CID 134209318

IUPACmethyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C2CCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C21H23F2N3O4/c1-29-21(28)15-11-26(13-3-2-4-13)8-7-17(15)24-20(27)18-10-19(30-25-18)14-6-5-12(22)9-16(14)23/h5-6,9-10,13,15,17H,2-4,7-8,11H2,1H3,(H,24,27)/t15-,17-/m0/s1
InChIKeyTYSBHSLBBWXYEG-RDJZCZTQSA-N
MW419.43 g/mol
LogP2.77
Rot. Bonds5

About methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate

methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate (PubChem CID 134209318) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
PubChem CID134209318
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Namemethyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C2CCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C21H23F2N3O4/c1-29-21(28)15-11-26(13-3-2-4-13)8-7-17(15)24-20(27)18-10-19(30-25-18)14-6-5-12(22)9-16(14)23/h5-6,9-10,13,15,17H,2-4,7-8,11H2,1H3,(H,24,27)/t15-,17-/m0/s1
InChIKeyTYSBHSLBBWXYEG-RDJZCZTQSA-N
XLogP2.77
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate with MolForge

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Related Compounds

N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742529
methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742528
N-[(3S,4S)-1-cyclobutyl-3-(1-pyrimidin-2-ylethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607348
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
CID 154585117
N-[(3R,4R)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676097
N-[(3S,4S)-1-cyclobutyl-3-[[1-(2-methylphenyl)cyclopropyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 156688580
methyl 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 174948884
N-[(3R,4S)-1-cyclohexyl-3-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 164607308
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate (CID 134209318) is methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate is COC(=O)[C@H]1CN(C2CCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The InChIKey is TYSBHSLBBWXYEG-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-29-21(28)15-11-26(13-3-2-4-13)8-7-17(15)24-20(27)18-10-19(30-25-18)14-6-5-12(22)9-16(14)23/h5-6,9-10,13,15,17H,2-4,7-8,11H2,1H3,(H,24,27)/t15-,17-/m0/s1.
What are the key properties of methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate is sourced from PubChem (CID 134209318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).