ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate

C12H22N2O2 — CID 10823138

IUPACethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1C[C@H](C)N(C(=O)OCC)C[C@H]1C
InChIInChI=1S/C12H22N2O2/c1-5-7-13-8-11(4)14(9-10(13)3)12(15)16-6-2/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1
InChIKeyJHNGGNYMJJEQMI-MNOVXSKESA-N
MW226.32 g/mol
LogP1.72
Rot. Bonds3

About ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate

ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate (PubChem CID 10823138) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate
PubChem CID10823138
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate
SMILESC=CCN1C[C@H](C)N(C(=O)OCC)C[C@H]1C
InChIInChI=1S/C12H22N2O2/c1-5-7-13-8-11(4)14(9-10(13)3)12(15)16-6-2/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1
InChIKeyJHNGGNYMJJEQMI-MNOVXSKESA-N
XLogP1.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 4-(butan-2-yl)piperazine-1-carboxylate
CID 115502
Cambridge id 5431559
CID 783685
2-Diethylaminoethyl 4-allylpiperazine-1-carboxylate
CID 515544
Ethyl 4-[1-(dimethylamino)propan-2-yl]piperazine-1-carboxylate
CID 212472
Niosh/TM2989070
CID 24842294
4-Carboxy-1,1-diallylpiperazinium bromide ethyl ester
CID 24842309
4-Carboxy-1,1-diallylpiperazinium chloride ethyl ester
CID 24842311
Prop-2-enyl 3,4-dimethyl-5-(trifluoromethyl)piperazine-1-carboxylate
CID 108485045
Ethyl 2,4-dimethylpiperazine-1-carboxylate
CID 14090587
Ethyl 3,4-dimethylpiperazine-1-carboxylate
CID 14090600
Ethyl 4-prop-2-enylpiperazine-1-carboxylate
CID 17147483
4-Allyloxycarbonyl-1-methylpiperazine
CID 19836661

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate (CID 10823138) is ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate is C=CCN1C[C@H](C)N(C(=O)OCC)C[C@H]1C.
What is the InChIKey of ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is JHNGGNYMJJEQMI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-7-13-8-11(4)14(9-10(13)3)12(15)16-6-2/h5,10-11H,1,6-9H2,2-4H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate?
ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 10823138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).