benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate

C15H19ClN2O3 — CID 96554961

IUPACbenzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)CCl)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19ClN2O3/c1-12-10-17(14(19)9-16)7-8-18(12)15(20)21-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1
InChIKeyUBWQVLOKGBWWBD-LBPRGKRZSA-N
MW310.78 g/mol
LogP2.09
Rot. Bonds3

About benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate

benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate (PubChem CID 96554961) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
PubChem CID96554961
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Namebenzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)CCl)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19ClN2O3/c1-12-10-17(14(19)9-16)7-8-18(12)15(20)21-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1
InChIKeyUBWQVLOKGBWWBD-LBPRGKRZSA-N
XLogP2.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate (CID 96554961) is benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)CCl)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is UBWQVLOKGBWWBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-12-10-17(14(19)9-16)7-8-18(12)15(20)21-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 96554961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).