ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate

C18H25NO4 — CID 89047288

IUPACditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
SMILESCC(C)(C)OC(=O)C(=Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-17(2,3)22-15(20)14(16(21)23-18(4,5)6)11-12-7-9-13(19)10-8-12/h7-11H,19H2,1-6H3
InChIKeyJXOSXBGPVJCJAE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.34
Rot. Bonds3

About ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate

ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate (PubChem CID 89047288) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
PubChem CID89047288
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
SMILESCC(C)(C)OC(=O)C(=Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-17(2,3)22-15(20)14(16(21)23-18(4,5)6)11-12-7-9-13(19)10-8-12/h7-11H,19H2,1-6H3
InChIKeyJXOSXBGPVJCJAE-UHFFFAOYSA-N
XLogP3.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate 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

tert-butyl 2-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobut-1-enyl]phenyl]phenyl]methylidene]-3-oxobutanoate
CID 72568896
tert-butyl 2-(4-aminophenyl)-2-oxoacetate
CID 167721282
2-[(4-aminophenyl)methylidene]propanedioate;chloromethane;ethane
CID 157215515
tert-butyl (2Z)-2-benzylidene-6-hydroxy-3-oxohexanoate
CID 101050979
diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
CID 159438211
2-acetamido-3-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxoprop-1-enyl]phenyl]propanoic acid
CID 67729840
tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605230
3-(2-methyl-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoic acid
CID 67165161
tert-butyl (E)-2-(2-acetamidobenzoyl)-3-(4-bromophenyl)prop-2-enoate
CID 46211731
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
CID 160941149
tert-butyl 4-(2-carbamimidoyl-3-methoxy-3-oxoprop-1-enyl)benzoate
CID 54080263

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate?
The IUPAC name of ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate (CID 89047288) is ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate?
The canonical SMILES for ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate is CC(C)(C)OC(=O)C(=Cc1ccc(N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate?
The InChIKey is JXOSXBGPVJCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)22-15(20)14(16(21)23-18(4,5)6)11-12-7-9-13(19)10-8-12/h7-11H,19H2,1-6H3.
What are the key properties of ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate?
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate has a molecular weight of 319.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate is sourced from PubChem (CID 89047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).