[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C20H19N3O7 — CID 7983907

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19N3O7/c1-12(19(24)22-17-9-6-15(23(26)27)10-18(17)28-3)30-20(25)13(2)29-16-7-4-14(11-21)5-8-16/h4-10,12-13H,1-3H3,(H,22,24)/t12-,13+/m0/s1
InChIKeyJWILKDSHTDHQME-QWHCGFSZSA-N
MW413.39 g/mol
LogP2.81
Rot. Bonds8

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983907) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7983907
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H19N3O7/c1-12(19(24)22-17-9-6-15(23(26)27)10-18(17)28-3)30-20(25)13(2)29-16-7-4-14(11-21)5-8-16/h4-10,12-13H,1-3H3,(H,22,24)/t12-,13+/m0/s1
InChIKeyJWILKDSHTDHQME-QWHCGFSZSA-N
XLogP2.81
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7757422
(2S)-2-(4-acetylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7763855
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234
(2S)-2-(2-cyanophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7382527
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855742
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856462
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7983907) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is JWILKDSHTDHQME-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-12(19(24)22-17-9-6-15(23(26)27)10-18(17)28-3)30-20(25)13(2)29-16-7-4-14(11-21)5-8-16/h4-10,12-13H,1-3H3,(H,22,24)/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 413.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).