ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate

C24H26N4O5 — CID 12050601

IUPACethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-2-32-23(31)20-4-3-15-28(20)21(29)14-7-16-5-8-17(9-6-16)22(30)33-19-12-10-18(11-13-19)27-24(25)26/h5-14,20H,2-4,15H2,1H3,(H4,25,26,27)/b14-7+/t20-/m0/s1
InChIKeyAJMANFUZXQIJPJ-FZXOMJPYSA-N
MW450.50 g/mol
LogP2.38
Rot. Bonds7

About ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 12050601) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID12050601
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Nameethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-2-32-23(31)20-4-3-15-28(20)21(29)14-7-16-5-8-17(9-6-16)22(30)33-19-12-10-18(11-13-19)27-24(25)26/h5-14,20H,2-4,15H2,1H3,(H4,25,26,27)/b14-7+/t20-/m0/s1
InChIKeyAJMANFUZXQIJPJ-FZXOMJPYSA-N
XLogP2.38
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
methyl 4-[(E)-3-(2-carbamoylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 56826287
[4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575346
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587
ethyl 1-(3-naphthalen-1-ylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 3943281
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate (CID 12050601) is ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is AJMANFUZXQIJPJ-FZXOMJPYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-2-32-23(31)20-4-3-15-28(20)21(29)14-7-16-5-8-17(9-6-16)22(30)33-19-12-10-18(11-13-19)27-24(25)26/h5-14,20H,2-4,15H2,1H3,(H4,25,26,27)/b14-7+/t20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12050601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).