ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate

C13H25N3O2 — CID 94830781

IUPACethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CN2CCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-2-18-13(17)16-7-3-4-12(11-16)10-15-8-5-14-6-9-15/h12,14H,2-11H2,1H3/t12-/m1/s1
InChIKeySYRQTUZVGSUFQH-GFCCVEGCSA-N
MW255.36 g/mol
LogP0.76
Rot. Bonds3

About ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate

ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 94830781) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate
PubChem CID94830781
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nameethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CN2CCNCC2)C1
InChIInChI=1S/C13H25N3O2/c1-2-18-13(17)16-7-3-4-12(11-16)10-15-8-5-14-6-9-15/h12,14H,2-11H2,1H3/t12-/m1/s1
InChIKeySYRQTUZVGSUFQH-GFCCVEGCSA-N
XLogP0.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(piperazin-1-ylmethyl)piperidine-1-carboxylic acid
CID 68707014
ethyl 3-aminopiperidine-1-carboxylate
CID 10103615
3-methyl-1-[3-(piperazin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 82023385
ethyl (3S)-3-(chloromethyl)piperidine-1-carboxylate
CID 124705532
ethyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 135397207
methyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 82511495
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
tert-butyl 3-(3-piperazin-1-ylpropyl)piperidine-1-carboxylate
CID 155858325
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
tert-butyl 3-(3-piperazin-1-ylpropyl)piperidine-1-carboxylate;hydrochloride
CID 155858324

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate (CID 94830781) is ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](CN2CCNCC2)C1.
What is the InChIKey of ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is SYRQTUZVGSUFQH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-2-18-13(17)16-7-3-4-12(11-16)10-15-8-5-14-6-9-15/h12,14H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate?
ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(piperazin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 94830781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).