methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate

C15H13N3O3 — CID 134959996

IUPACmethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C15H13N3O3/c1-21-14(19)15(11-16,12-7-3-2-4-8-12)18(20)13-9-5-6-10-17-13/h2-10,20H,1H3/t15-/m1/s1
InChIKeyQKSDVKYCJABHEY-OAHLLOKOSA-N
MW283.29 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate

methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (PubChem CID 134959996) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
PubChem CID134959996
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namemethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C15H13N3O3/c1-21-14(19)15(11-16,12-7-3-2-4-8-12)18(20)13-9-5-6-10-17-13/h2-10,20H,1H3/t15-/m1/s1
InChIKeyQKSDVKYCJABHEY-OAHLLOKOSA-N
XLogP1.87
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

AD-1491
CID 3059294
tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959998
tert-butyl (2S)-2-cyano-2-[(3-fluoro-2-pyridinyl)-hydroxyamino]-2-phenylacetate
CID 134960186
(2S)-3-phenyl-2-(pyridin-2-ylamino)propanoic acid
CID 69614183
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-N-[(4-methylpyridin-2-yl)carbamoyl]alaninate
CID 5159228
Methyl 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetate
CID 62110972
Methyl 2-[(3-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 62253353
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959993
benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959994
ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959995
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate
CID 134959997
tert-butyl (2S)-2-(3-chlorophenyl)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959999

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (CID 134959996) is methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is COC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1.
What is the InChIKey of methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The InChIKey is QKSDVKYCJABHEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-14(19)15(11-16,12-7-3-2-4-8-12)18(20)13-9-5-6-10-17-13/h2-10,20H,1H3/t15-/m1/s1.
What are the key properties of methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate has a molecular weight of 283.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 134959996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).