[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate

C20H22ClN3O3 — CID 8017618

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-14(27-20(26)15-5-10-18(21)22-13-15)19(25)23-16-6-8-17(9-7-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyXDKSRDDUEBETRH-CQSZACIVSA-N
MW387.87 g/mol
LogP3.91
Rot. Bonds5

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 8017618) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID8017618
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-14(27-20(26)15-5-10-18(21)22-13-15)19(25)23-16-6-8-17(9-7-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyXDKSRDDUEBETRH-CQSZACIVSA-N
XLogP3.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl] 6-methoxypyridine-3-carboxylate
CID 71899204
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7781765
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
CID 7990377

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate (CID 8017618) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate is C[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is XDKSRDDUEBETRH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14(27-20(26)15-5-10-18(21)22-13-15)19(25)23-16-6-8-17(9-7-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).