benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

C19H24ClN3O2 — CID 125452882

IUPACbenzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@@H](C)c1nc2n(c1CCl)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H24ClN3O2/c1-3-14(2)18-16(11-20)23-10-9-22(12-17(23)21-18)19(24)25-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m1/s1
InChIKeyKQWSMRYBRLUHHY-CQSZACIVSA-N
MW361.87 g/mol
LogP4.29
Rot. Bonds5

About benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate

benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 125452882) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID125452882
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Namebenzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@@H](C)c1nc2n(c1CCl)CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H24ClN3O2/c1-3-14(2)18-16(11-20)23-10-9-22(12-17(23)21-18)19(24)25-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m1/s1
InChIKeyKQWSMRYBRLUHHY-CQSZACIVSA-N
XLogP4.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-phenylmethoxycarbonyl-2-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125455073
7-phenylmethoxycarbonyl-2-propyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125451270
benzyl 3-(fluorosulfonylmethyl)-2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 165459239
benzyl 3-(chlorosulfonylmethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 125452006
benzyl 2-iodo-3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;3-methyl-7-phenylmethoxycarbonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 157239694
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-(1-amino-2-phenylmethoxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637985
benzyl 3-[(1S)-1-amino-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate;hydrochloride
CID 159637984
benzyl 1-methyl-3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 112547120
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate (CID 125452882) is benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is CC[C@@H](C)c1nc2n(c1CCl)CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is KQWSMRYBRLUHHY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-3-14(2)18-16(11-20)23-10-9-22(12-17(23)21-18)19(24)25-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m1/s1.
What are the key properties of benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate?
benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-butan-2-yl]-3-(chloromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 125452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).