[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C20H27ClN2O4 — CID 26009451

IUPAC[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyQGKHNOSOKZSJII-CYBMUJFWSA-N
MW394.90 g/mol
LogP3.49
Rot. Bonds4

About [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 26009451) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID26009451
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O4/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyQGKHNOSOKZSJII-CYBMUJFWSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059374
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 26009451) is [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is QGKHNOSOKZSJII-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-13(17(24)22-16-7-5-15(21)6-8-16)27-18(25)14-9-11-23(12-10-14)19(26)20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 26009451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).