[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C15H19ClN2O5 — CID 9201670

IUPAC[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)c1ccc(Cl)nc1)C(=O)OC
InChIInChI=1S/C15H19ClN2O5/c1-4-9(2)13(15(21)22-3)18-12(19)8-23-14(20)10-5-6-11(16)17-7-10/h5-7,9,13H,4,8H2,1-3H3,(H,18,19)/t9-,13+/m1/s1
InChIKeyDQRHZOJTQHZFGO-RNCFNFMXSA-N
MW342.78 g/mol
LogP1.60
Rot. Bonds7

About [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 9201670) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID9201670
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Name[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCC[C@@H](C)[C@H](NC(=O)COC(=O)c1ccc(Cl)nc1)C(=O)OC
InChIInChI=1S/C15H19ClN2O5/c1-4-9(2)13(15(21)22-3)18-12(19)8-23-14(20)10-5-6-11(16)17-7-10/h5-7,9,13H,4,8H2,1-3H3,(H,18,19)/t9-,13+/m1/s1
InChIKeyDQRHZOJTQHZFGO-RNCFNFMXSA-N
XLogP1.60
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018193
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 9201685
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842588
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8569441
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015974
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201445
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] furan-3-carboxylate
CID 18102825

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 9201670) is [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CC[C@@H](C)[C@H](NC(=O)COC(=O)c1ccc(Cl)nc1)C(=O)OC.
What is the InChIKey of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is DQRHZOJTQHZFGO-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-4-9(2)13(15(21)22-3)18-12(19)8-23-14(20)10-5-6-11(16)17-7-10/h5-7,9,13H,4,8H2,1-3H3,(H,18,19)/t9-,13+/m1/s1.
What are the key properties of [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 9201670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).