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

C18H19N3O3 — CID 134959993

IUPACtert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C18H19N3O3/c1-17(2,3)24-16(22)18(13-19,14-9-5-4-6-10-14)21(23)15-11-7-8-12-20-15/h4-12,23H,1-3H3/t18-/m1/s1
InChIKeyNZIRHFABXCPCSW-GOSISDBHSA-N
MW325.37 g/mol
LogP3.04
Rot. Bonds4

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

tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (PubChem CID 134959993) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
PubChem CID134959993
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C18H19N3O3/c1-17(2,3)24-16(22)18(13-19,14-9-5-4-6-10-14)21(23)15-11-7-8-12-20-15/h4-12,23H,1-3H3/t18-/m1/s1
InChIKeyNZIRHFABXCPCSW-GOSISDBHSA-N
XLogP3.04
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.04
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
Tert-butyl 1-benzhydryl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 130277134
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-N-[(4-methylpyridin-2-yl)carbamoyl]alaninate
CID 5159228
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
CID 136600089
Methyl 2-[(3-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 62253353
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
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(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate
CID 134960000

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (CID 134959993) is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is CC(C)(C)OC(=O)[C@@](C#N)(c1ccccc1)N(O)c1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The InChIKey is NZIRHFABXCPCSW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-17(2,3)24-16(22)18(13-19,14-9-5-4-6-10-14)21(23)15-11-7-8-12-20-15/h4-12,23H,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate has a molecular weight of 325.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 134959993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).