ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride

C18H20ClF2N3O4 — CID 134209867

IUPACethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CNCC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.Cl
InChIInChI=1S/C18H19F2N3O4.ClH/c1-2-26-18(25)12-9-21-6-5-14(12)22-17(24)15-8-16(27-23-15)11-4-3-10(19)7-13(11)20;/h3-4,7-8,12,14,21H,2,5-6,9H2,1H3,(H,22,24);1H/t12-,14-;/m0./s1
InChIKeyNUMXLJUAQKVSLE-KYSPHBLOSA-N
MW415.82 g/mol
LogP2.31
Rot. Bonds5

About ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride

ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride (PubChem CID 134209867) has the molecular formula C18H20ClF2N3O4 and a molecular weight of 415.82 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride
PubChem CID134209867
Molecular FormulaC18H20ClF2N3O4
Molecular Weight415.82 g/mol
Exact Mass415.11
IUPAC Nameethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CNCC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.Cl
InChIInChI=1S/C18H19F2N3O4.ClH/c1-2-26-18(25)12-9-21-6-5-14(12)22-17(24)15-8-16(27-23-15)11-4-3-10(19)7-13(11)20;/h3-4,7-8,12,14,21H,2,5-6,9H2,1H3,(H,22,24);1H/t12-,14-;/m0./s1
InChIKeyNUMXLJUAQKVSLE-KYSPHBLOSA-N
XLogP2.31
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 174948884
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211654
5-(2,4-difluorophenyl)-N-[(3R,4S)-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 175719275
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
ethyl 1-[[(3S,4S)-1-(cyclopropylmethyl)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 138676199
4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-hexan-3-ylpiperidine-3-carboxylic acid
CID 174979526
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methylpropyl)piperidine-3-carboxylic acid
CID 134210401
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-(cyclopropylmethyl)-3-(methoxymethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209326
(3S,4S)-1-[(1R)-1-cyclopropylethyl]-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 156757588
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride (CID 134209867) is ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride is CCOC(=O)[C@H]1CNCC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.Cl.
What is the InChIKey of ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride?
The InChIKey is NUMXLJUAQKVSLE-KYSPHBLOSA-N. The full InChI is InChI=1S/C18H19F2N3O4.ClH/c1-2-26-18(25)12-9-21-6-5-14(12)22-17(24)15-8-16(27-23-15)11-4-3-10(19)7-13(11)20;/h3-4,7-8,12,14,21H,2,5-6,9H2,1H3,(H,22,24);1H/t12-,14-;/m0./s1.
What are the key properties of ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride?
ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride has a molecular weight of 415.82 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 134209867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).