ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate

C26H31Cl2N3O6 — CID 98291895

IUPACethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)C1
InChIInChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-5-3-10-30(15-17)24(32)9-11-31(16-19-6-4-12-36-19)25(33)22-14-23(37-29-22)20-8-7-18(27)13-21(20)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3/t17-,19+/m0/s1
InChIKeyFRLJRBUCSUOGPH-PKOBYXMFSA-N
MW552.46 g/mol
LogP4.46
Rot. Bonds9

About ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 98291895) has the molecular formula C26H31Cl2N3O6 and a molecular weight of 552.46 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID98291895
Molecular FormulaC26H31Cl2N3O6
Molecular Weight552.46 g/mol
Exact Mass551.16
IUPAC Nameethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)C1
InChIInChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-5-3-10-30(15-17)24(32)9-11-31(16-19-6-4-12-36-19)25(33)22-14-23(37-29-22)20-8-7-18(27)13-21(20)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3/t17-,19+/m0/s1
InChIKeyFRLJRBUCSUOGPH-PKOBYXMFSA-N
XLogP4.46
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-4-carboxylate
CID 98291897
5-(2,4-dichlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143428
5-(2-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143401
ethyl (3R)-1-[3-[2-methoxyethyl-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-3-carboxylate
CID 93140508
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 93143825
5-(2,4-dichlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 93143416
5-(2,5-dimethylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93143878
ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
5-(2-chlorophenyl)-N-(2-methylpropyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 42822924
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
5-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93140760

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate (CID 98291895) is ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)C1.
What is the InChIKey of ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is FRLJRBUCSUOGPH-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H31Cl2N3O6/c1-2-35-26(34)17-5-3-10-30(15-17)24(32)9-11-31(16-19-6-4-12-36-19)25(33)22-14-23(37-29-22)20-8-7-18(27)13-21(20)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3/t17-,19+/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 552.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[[5-(2,4-dichlorophenyl)-1,2-oxazole-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98291895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).