benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate

C13H15N3O3 — CID 10467824

IUPACbenzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate
SMILESCC[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-2-10-11(17)15-12(14)16(10)13(18)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyHULXVBXGNAXYNI-JTQLQIEISA-N
MW261.28 g/mol
LogP1.26
Rot. Bonds3

About benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate

benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate (PubChem CID 10467824) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate
PubChem CID10467824
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namebenzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate
SMILESCC[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O3/c1-2-10-11(17)15-12(14)16(10)13(18)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,14,15,17)/t10-/m0/s1
InChIKeyHULXVBXGNAXYNI-JTQLQIEISA-N
XLogP1.26
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-amino-5-oxo-4-phenyl-4H-imidazole-3-carboxylate
CID 15054177
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (2S,3R)-2-cyclohexyl-4-oxo-3-triethylsilyloxyazetidine-1-carboxylate
CID 54512458
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl 2-amino-4-oxo-5,5-diphenylimidazole-1-carboxylate
CID 15054174
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate
CID 101361349
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate?
The IUPAC name of benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate (CID 10467824) is benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate?
The canonical SMILES for benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate is CC[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate?
The InChIKey is HULXVBXGNAXYNI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-10-11(17)15-12(14)16(10)13(18)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,14,15,17)/t10-/m0/s1.
What are the key properties of benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate?
benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-amino-4-ethyl-5-oxo-4H-imidazole-3-carboxylate is sourced from PubChem (CID 10467824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).