[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate

C20H23ClN2O4 — CID 8984659

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-13(27-15-9-7-14(8-10-15)20(2,3)4)19(25)26-12-17(24)23-16-6-5-11-22-18(16)21/h5-11,13H,12H2,1-4H3,(H,23,24)/t13-/m1/s1
InChIKeySWXVVRIONVKXMU-CYBMUJFWSA-N
MW390.87 g/mol
LogP3.98
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8984659) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8984659
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-13(27-15-9-7-14(8-10-15)20(2,3)4)19(25)26-12-17(24)23-16-6-5-11-22-18(16)21/h5-11,13H,12H2,1-4H3,(H,23,24)/t13-/m1/s1
InChIKeySWXVVRIONVKXMU-CYBMUJFWSA-N
XLogP3.98
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985054
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984705
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
2-(4-aminophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 54915873
N-(2-chloro-3-pyridinyl)-2-(4-methylphenoxy)acetamide
CID 823681
2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
CID 9129529
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate (CID 8984659) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate is C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is SWXVVRIONVKXMU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-13(27-15-9-7-14(8-10-15)20(2,3)4)19(25)26-12-17(24)23-16-6-5-11-22-18(16)21/h5-11,13H,12H2,1-4H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 390.87 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8984659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).