[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

C17H17ClN2O4 — CID 8998635

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C17H17ClN2O4/c1-11(16(21)20-14-7-4-8-19-15(14)18)24-17(22)13-6-3-5-12(9-13)10-23-2/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyKRBRORLJSAPCCW-LLVKDONJSA-N
MW348.79 g/mol
LogP3.07
Rot. Bonds6

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (PubChem CID 8998635) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
PubChem CID8998635
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C17H17ClN2O4/c1-11(16(21)20-14-7-4-8-19-15(14)18)24-17(22)13-6-3-5-12(9-13)10-23-2/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyKRBRORLJSAPCCW-LLVKDONJSA-N
XLogP3.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
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[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
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[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998621
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 55422135
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate (CID 8998635) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C)C(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
The InChIKey is KRBRORLJSAPCCW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-11(16(21)20-14-7-4-8-19-15(14)18)24-17(22)13-6-3-5-12(9-13)10-23-2/h3-9,11H,10H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate has a molecular weight of 348.79 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 8998635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).