tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate

C19H21N3O3 — CID 134960187

IUPACtert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate
SMILESCc1ccnc(N(O)[C@@](C#N)(C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C19H21N3O3/c1-14-10-11-21-16(12-14)22(24)19(13-20,15-8-6-5-7-9-15)17(23)25-18(2,3)4/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyTXQRQRCYUYPYFA-LJQANCHMSA-N
MW339.40 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate

tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate (PubChem CID 134960187) 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-(4-methyl-2-pyridinyl)amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate
PubChem CID134960187
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate
SMILESCc1ccnc(N(O)[C@@](C#N)(C(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C19H21N3O3/c1-14-10-11-21-16(12-14)22(24)19(13-20,15-8-6-5-7-9-15)17(23)25-18(2,3)4/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyTXQRQRCYUYPYFA-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
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
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-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 tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate (CID 134960187) is tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate is Cc1ccnc(N(O)[C@@](C#N)(C(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate?
The InChIKey is TXQRQRCYUYPYFA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-10-11-21-16(12-14)22(24)19(13-20,15-8-6-5-7-9-15)17(23)25-18(2,3)4/h5-12,24H,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate?
tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate 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-(4-methyl-2-pyridinyl)amino]-2-phenylacetate is sourced from PubChem (CID 134960187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).