ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate

C16H21N3O5 — CID 177432720

IUPACethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)/C(=C1\CCCN1)[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-24-16(20)14(15(19(21)22)13-5-4-10-17-13)18-11-6-8-12(23-2)9-7-11/h6-9,14,17-18H,3-5,10H2,1-2H3/b15-13-
InChIKeyPDSWCGCBJNGKPP-SQFISAMPSA-N
MW335.36 g/mol
LogP1.91
Rot. Bonds7

About ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate

ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate (PubChem CID 177432720) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate.

Molecular Properties

Compound Nameethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate
PubChem CID177432720
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)/C(=C1\CCCN1)[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-24-16(20)14(15(19(21)22)13-5-4-10-17-13)18-11-6-8-12(23-2)9-7-11/h6-9,14,17-18H,3-5,10H2,1-2H3/b15-13-
InChIKeyPDSWCGCBJNGKPP-SQFISAMPSA-N
XLogP1.91
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
2-(4-methoxyanilino)butanamide
CID 61005469
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl 4-(1-hydroxycyclopentyl)-2-(4-methoxyanilino)-4-oxobutanoate
CID 155929484

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate?
The IUPAC name of ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate (CID 177432720) is ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate.
What is the SMILES notation for ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate?
The canonical SMILES for ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate is CCOC(=O)C(Nc1ccc(OC)cc1)/C(=C1\CCCN1)[N+](=O)[O-].
What is the InChIKey of ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate?
The InChIKey is PDSWCGCBJNGKPP-SQFISAMPSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-24-16(20)14(15(19(21)22)13-5-4-10-17-13)18-11-6-8-12(23-2)9-7-11/h6-9,14,17-18H,3-5,10H2,1-2H3/b15-13-.
What are the key properties of ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate?
ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate has a molecular weight of 335.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-2-(4-methoxyanilino)-3-nitro-3-pyrrolidin-2-ylidenepropanoate is sourced from PubChem (CID 177432720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).