tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate

C19H21N3O3 — CID 134959997

IUPACtert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate
SMILESCc1cccc([C@](C#N)(C(=O)OC(C)(C)C)N(O)c2ccccn2)c1
InChIInChI=1S/C19H21N3O3/c1-14-8-7-9-15(12-14)19(13-20,17(23)25-18(2,3)4)22(24)16-10-5-6-11-21-16/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyXAHNUEAJUBJTPX-LJQANCHMSA-N
MW339.40 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate

tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate (PubChem CID 134959997) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate
PubChem CID134959997
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate
SMILESCc1cccc([C@](C#N)(C(=O)OC(C)(C)C)N(O)c2ccccn2)c1
InChIInChI=1S/C19H21N3O3/c1-14-8-7-9-15(12-14)19(13-20,17(23)25-18(2,3)4)22(24)16-10-5-6-11-21-16/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyXAHNUEAJUBJTPX-LJQANCHMSA-N
XLogP3.35
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.35
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 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
CID 136600089
Tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate
CID 155761097
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
methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959996
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 tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate (CID 134959997) is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate is Cc1cccc([C@](C#N)(C(=O)OC(C)(C)C)N(O)c2ccccn2)c1.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate?
The InChIKey is XAHNUEAJUBJTPX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-8-7-9-15(12-14)19(13-20,17(23)25-18(2,3)4)22(24)16-10-5-6-11-21-16/h5-12,24H,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate?
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate has a molecular weight of 339.40 g/mol, XLogP of 3.35, 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-(3-methylphenyl)acetate is sourced from PubChem (CID 134959997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).