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

C16H15N3O3 — CID 134959995

IUPACethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C16H15N3O3/c1-2-22-15(20)16(12-17,13-8-4-3-5-9-13)19(21)14-10-6-7-11-18-14/h3-11,21H,2H2,1H3/t16-/m1/s1
InChIKeyHDBXTBIKKXQQRM-MRXNPFEDSA-N
MW297.31 g/mol
LogP2.26
Rot. Bonds5

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

ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (PubChem CID 134959995) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
PubChem CID134959995
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Nameethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCCOC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C16H15N3O3/c1-2-22-15(20)16(12-17,13-8-4-3-5-9-13)19(21)14-10-6-7-11-18-14/h3-11,21H,2H2,1H3/t16-/m1/s1
InChIKeyHDBXTBIKKXQQRM-MRXNPFEDSA-N
XLogP2.26
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.26
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

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
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-N-[(4-methylpyridin-2-yl)carbamoyl]alaninate
CID 5159228
Methyl 2-[(3-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 62253353
Ethyl 6-[(3-methylpyridin-2-yl)amino]-6-phenylhexanoate
CID 134824203
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
methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959996
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
tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 134960187
tert-butyl (2S)-2-cyano-2-[hydroxy-(5-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 134960188

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (CID 134959995) is ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is CCOC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1.
What is the InChIKey of ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The InChIKey is HDBXTBIKKXQQRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-15(20)16(12-17,13-8-4-3-5-9-13)19(21)14-10-6-7-11-18-14/h3-11,21H,2H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate has a molecular weight of 297.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 134959995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).