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

C19H21N3O4 — CID 134960000

IUPACtert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate
SMILESCOc1cccc([C@](C#N)(C(=O)OC(C)(C)C)N(O)c2ccccn2)c1
InChIInChI=1S/C19H21N3O4/c1-18(2,3)26-17(23)19(13-20,14-8-7-9-15(12-14)25-4)22(24)16-10-5-6-11-21-16/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyBLLXVQMFHZRPFM-LJQANCHMSA-N
MW355.39 g/mol
LogP3.05
Rot. Bonds5

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

tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate (PubChem CID 134960000) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate
PubChem CID134960000
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nametert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate
SMILESCOc1cccc([C@](C#N)(C(=O)OC(C)(C)C)N(O)c2ccccn2)c1
InChIInChI=1S/C19H21N3O4/c1-18(2,3)26-17(23)19(13-20,14-8-7-9-15(12-14)25-4)22(24)16-10-5-6-11-21-16/h5-12,24H,1-4H3/t19-/m1/s1
InChIKeyBLLXVQMFHZRPFM-LJQANCHMSA-N
XLogP3.05
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-[Nonyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 17752753
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
tert-butyl (2S)-2-cyano-2-[hydroxy-(5-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 134960188
(3-Ethoxy-5-fluorophenyl)[4-(3-methylpyridin-2-YL)piperazin-1-YL]acetic acid
CID 72940455
(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid
CID 97286592
(2R)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid
CID 97286593
5-(4-Methoxyphenyl)-5-methyl-3-[(4-methyl-2-pyridinyl)amino]oxolan-2-one
CID 9966532
2-[3-[3-[Butyl(pyridin-2-yl)amino]propoxy]phenyl]acetic acid
CID 11393726
2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505213
(3S)-2-benzyl-3-ethyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134012
Ethyl 4-[3-[3-[(1-hydroxypyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-methylbutanoate
CID 21306340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate?
The IUPAC name of tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate (CID 134960000) is tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate?
The canonical SMILES for tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate is COc1cccc([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-methoxyphenyl)acetate?
The InChIKey is BLLXVQMFHZRPFM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-18(2,3)26-17(23)19(13-20,14-8-7-9-15(12-14)25-4)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-methoxyphenyl)acetate?
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate has a molecular weight of 355.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)acetate is sourced from PubChem (CID 134960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).