methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate

C9H14Cl2N2O2 — CID 92573483

IUPACmethyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate
SMILESCOC(=O)[C@H](C=C(Cl)Cl)N1CCNCC1
InChIInChI=1S/C9H14Cl2N2O2/c1-15-9(14)7(6-8(10)11)13-4-2-12-3-5-13/h6-7,12H,2-5H2,1H3/t7-/m0/s1
InChIKeyMWXDNQFGGIYWOB-ZETCQYMHSA-N
MW253.13 g/mol
LogP0.75
Rot. Bonds3

About methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate

methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate (PubChem CID 92573483) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate
PubChem CID92573483
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Namemethyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate
SMILESCOC(=O)[C@H](C=C(Cl)Cl)N1CCNCC1
InChIInChI=1S/C9H14Cl2N2O2/c1-15-9(14)7(6-8(10)11)13-4-2-12-3-5-13/h6-7,12H,2-5H2,1H3/t7-/m0/s1
InChIKeyMWXDNQFGGIYWOB-ZETCQYMHSA-N
XLogP0.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
methyl 2-(2-piperazin-1-ylpropanoylamino)propanoate
CID 54960724
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
methyl 2-piperazin-1-yl-2-thiophen-2-ylacetate
CID 61347523
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
methyl 2-(3-chloro-5-fluorophenyl)-2-piperazin-1-ylacetate
CID 114453677
methyl 2-(5-chloro-1,3-thiazol-2-yl)-2-piperazin-1-ylacetate
CID 107124353
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
methyl 2-(4-methyl-1,3-thiazol-5-yl)-2-piperazin-1-ylacetate
CID 102766022

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate?
The IUPAC name of methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate (CID 92573483) is methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate.
What is the SMILES notation for methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate?
The canonical SMILES for methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate is COC(=O)[C@H](C=C(Cl)Cl)N1CCNCC1.
What is the InChIKey of methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate?
The InChIKey is MWXDNQFGGIYWOB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14Cl2N2O2/c1-15-9(14)7(6-8(10)11)13-4-2-12-3-5-13/h6-7,12H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate?
methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate has a molecular weight of 253.13 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-dichloro-2-piperazin-1-ylbut-3-enoate is sourced from PubChem (CID 92573483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).