dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate

C15H17NO4 — CID 124560145

IUPACdimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate
SMILESCC#C[C@@H](c1ccc(N)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H17NO4/c1-4-5-12(10-6-8-11(16)9-7-10)13(14(17)19-2)15(18)20-3/h6-9,12-13H,16H2,1-3H3/t12-/m0/s1
InChIKeyFAEXUPZBOSSZAM-LBPRGKRZSA-N
MW275.30 g/mol
LogP1.34
Rot. Bonds4

About dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate

dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate (PubChem CID 124560145) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate
PubChem CID124560145
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namedimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate
SMILESCC#C[C@@H](c1ccc(N)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H17NO4/c1-4-5-12(10-6-8-11(16)9-7-10)13(14(17)19-2)15(18)20-3/h6-9,12-13H,16H2,1-3H3/t12-/m0/s1
InChIKeyFAEXUPZBOSSZAM-LBPRGKRZSA-N
XLogP1.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.34
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate
CID 139304271
methyl 2-(4-aminophenyl)propanoate
CID 3016109
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
CID 70366477
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
CID 134840373
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate
CID 154660277
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate (CID 124560145) is dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate is CC#C[C@@H](c1ccc(N)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate?
The InChIKey is FAEXUPZBOSSZAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-5-12(10-6-8-11(16)9-7-10)13(14(17)19-2)15(18)20-3/h6-9,12-13H,16H2,1-3H3/t12-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate?
dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate has a molecular weight of 275.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate is sourced from PubChem (CID 124560145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).