ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate

C13H18FN3O2 — CID 123267626

IUPACethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)N(N)Cc1cccc(F)c1
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)12(9(2)15)17(16)8-10-5-4-6-11(14)7-10/h4-7,12,15H,3,8,16H2,1-2H3/b15-9+
InChIKeyJQPCBIUNOVCBKN-OQLLNIDSSA-N
MW267.30 g/mol
LogP1.47
Rot. Bonds6

About ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate

ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate (PubChem CID 123267626) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate
PubChem CID123267626
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nameethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)N(N)Cc1cccc(F)c1
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)12(9(2)15)17(16)8-10-5-4-6-11(14)7-10/h4-7,12,15H,3,8,16H2,1-2H3/b15-9+
InChIKeyJQPCBIUNOVCBKN-OQLLNIDSSA-N
XLogP1.47
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate
CID 11521850
methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 43386395
methyl (2R)-2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 53928069
Methyl 2-[(4-fluorophenyl)methylamino]-3-methylbutanoate
CID 53928070
2-[(4-Fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
CID 54141493
ethyl (2R)-2-[(4-fluorophenyl)methylamino]butanoate
CID 54489920
Ethyl 2-[(4-fluorophenyl)methylamino]butanoate
CID 54489921
1-(4-Fluoro-benzylamino)-pyrrolidine-2-carboxylic acid methyl ester
CID 59799245
1-(4-Fluoro-benzylamino)-piperidine-2-carboxylic acid ethyl ester
CID 59799251
Ethyl 2-{[(3-fluorophenyl)methyl]amino}propanoate
CID 61498115
Ethyl 2-{[(4-fluorophenyl)methyl]amino}propanoate
CID 61498542
ethyl (2S)-2-[(4-fluorophenyl)methylamino]butanoate
CID 69295799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate?
The IUPAC name of ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate (CID 123267626) is ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate.
What is the SMILES notation for ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate?
The canonical SMILES for ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate is [H]/N=C(\C)C(C(=O)OCC)N(N)Cc1cccc(F)c1.
What is the InChIKey of ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate?
The InChIKey is JQPCBIUNOVCBKN-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-19-13(18)12(9(2)15)17(16)8-10-5-4-6-11(14)7-10/h4-7,12,15H,3,8,16H2,1-2H3/b15-9+.
What are the key properties of ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate?
ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate has a molecular weight of 267.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate is sourced from PubChem (CID 123267626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).