methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate

C8H15BrN2O4S — CID 83084878

IUPACmethyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C8H15BrN2O4S/c1-15-8(12)6-10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3
InChIKeyOHWOGRUYVNAHMQ-UHFFFAOYSA-N
MW315.19 g/mol
LogP-0.54
Rot. Bonds4

About methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate

methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate (PubChem CID 83084878) has the molecular formula C8H15BrN2O4S and a molecular weight of 315.19 g/mol. Its IUPAC name is methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
PubChem CID83084878
Molecular FormulaC8H15BrN2O4S
Molecular Weight315.19 g/mol
Exact Mass313.99
IUPAC Namemethyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C8H15BrN2O4S/c1-15-8(12)6-10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3
InChIKeyOHWOGRUYVNAHMQ-UHFFFAOYSA-N
XLogP-0.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
methyl 3-(4-ethylsulfonylpiperazin-1-yl)propanoate
CID 47812170
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
methyl 2-(4-bromopiperidin-1-yl)acetate
CID 156858791
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
CID 83083828
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
methyl 2-morpholin-4-ylacetate
CID 1268178
methyl 3-[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]propanoate
CID 82842074
methyl 2-(6-azaspiro[2.5]octan-6-yl)acetate
CID 130684620
1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
CID 83083609

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate (CID 83084878) is methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate?
The InChIKey is OHWOGRUYVNAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O4S/c1-15-8(12)6-10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3.
What are the key properties of methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate?
methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate has a molecular weight of 315.19 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 83084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).