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

C18H18FN3O3 — CID 134959998

IUPACtert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@](C#N)(c1cccc(F)c1)N(O)c1ccccn1
InChIInChI=1S/C18H18FN3O3/c1-17(2,3)25-16(23)18(12-20,13-7-6-8-14(19)11-13)22(24)15-9-4-5-10-21-15/h4-11,24H,1-3H3/t18-/m1/s1
InChIKeyYYSFBZJNKNBPQZ-GOSISDBHSA-N
MW343.36 g/mol
LogP3.18
Rot. Bonds4

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

tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate (PubChem CID 134959998) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
PubChem CID134959998
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Nametert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@](C#N)(c1cccc(F)c1)N(O)c1ccccn1
InChIInChI=1S/C18H18FN3O3/c1-17(2,3)25-16(23)18(12-20,13-7-6-8-14(19)11-13)22(24)15-9-4-5-10-21-15/h4-11,24H,1-3H3/t18-/m1/s1
InChIKeyYYSFBZJNKNBPQZ-GOSISDBHSA-N
XLogP3.18
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.18
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-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-[5-(4-carbamimidoylphenyl)-2-pyridinyl]piperazin-1-yl]-2-(4-fluorophenyl)acetate
CID 54256929
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-methylpropanoate
CID 136600088
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]-2-phenylpropanoate
CID 136600089
tert-butyl 2-[[4-[C-(4-fluorobenzoyl)-N-hydroxycarbonimidoyl]-2-pyridinyl]amino]acetate
CID 136600090
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate (CID 134959998) is tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate is CC(C)(C)OC(=O)[C@@](C#N)(c1cccc(F)c1)N(O)c1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate?
The InChIKey is YYSFBZJNKNBPQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-17(2,3)25-16(23)18(12-20,13-7-6-8-14(19)11-13)22(24)15-9-4-5-10-21-15/h4-11,24H,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate?
tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate has a molecular weight of 343.36 g/mol, XLogP of 3.18, 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-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate is sourced from PubChem (CID 134959998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).