[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C20H23ClN2O6S — CID 98945292

IUPAC[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H23ClN2O6S/c1-12-19(14(3)29-22-12)30(26,27)23-10-4-5-16(11-23)20(25)28-13(2)18(24)15-6-8-17(21)9-7-15/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyNBDSSLBDAXMTDD-CJNGLKHVSA-N
MW454.93 g/mol
LogP3.16
Rot. Bonds6

About [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 98945292) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
PubChem CID98945292
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H23ClN2O6S/c1-12-19(14(3)29-22-12)30(26,27)23-10-4-5-16(11-23)20(25)28-13(2)18(24)15-6-8-17(21)9-7-15/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyNBDSSLBDAXMTDD-CJNGLKHVSA-N
XLogP3.16
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463538
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55473731
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 45352012
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463467
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463089
(5-chloro-2-methoxyphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 46685636
[2-(4-acetamidophenyl)-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463086
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 7030539
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 3756181
[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25449303
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 98945292) is [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is NBDSSLBDAXMTDD-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-12-19(14(3)29-22-12)30(26,27)23-10-4-5-16(11-23)20(25)28-13(2)18(24)15-6-8-17(21)9-7-15/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98945292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).