ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate

C26H30FN3O3 — CID 24990816

IUPACethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Nc2ccc(F)cc2N)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C26H30FN3O3/c1-2-33-25(32)22(30-23-16-24(31)26(23)12-4-3-5-13-26)14-17-6-9-19(10-7-17)29-21-11-8-18(27)15-20(21)28/h6-11,15-16,22,29-30H,2-5,12-14,28H2,1H3/t22-/m0/s1
InChIKeyVBCVIFJICCJRQV-QFIPXVFZSA-N
MW451.54 g/mol
LogP4.63
Rot. Bonds8

About ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate

ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate (PubChem CID 24990816) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
PubChem CID24990816
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(Nc2ccc(F)cc2N)cc1)NC1=CC(=O)C12CCCCC2
InChIInChI=1S/C26H30FN3O3/c1-2-33-25(32)22(30-23-16-24(31)26(23)12-4-3-5-13-26)14-17-6-9-19(10-7-17)29-21-11-8-18(27)15-20(21)28/h6-11,15-16,22,29-30H,2-5,12-14,28H2,1H3/t22-/m0/s1
InChIKeyVBCVIFJICCJRQV-QFIPXVFZSA-N
XLogP4.63
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-ethoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 29066421
ethyl (2S)-3-[4-[(3,5-diamino-2-pyridinyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoate
CID 91170052
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
CID 87582387
ethyl (2S)-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]-3-phenylpropanoate
CID 871839
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
4-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067640
1-N-(4-ethylsulfanylphenyl)-4-fluorobenzene-1,2-diamine
CID 115124716
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
3-amino-4-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100635916

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate (CID 24990816) is ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(Nc2ccc(F)cc2N)cc1)NC1=CC(=O)C12CCCCC2.
What is the InChIKey of ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
The InChIKey is VBCVIFJICCJRQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-2-33-25(32)22(30-23-16-24(31)26(23)12-4-3-5-13-26)14-17-6-9-19(10-7-17)29-21-11-8-18(27)15-20(21)28/h6-11,15-16,22,29-30H,2-5,12-14,28H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate?
ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate has a molecular weight of 451.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-(2-amino-4-fluoroanilino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate is sourced from PubChem (CID 24990816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).