heptan-3-yl piperazine-1-carboxylate

C12H24N2O2 — CID 58861606

IUPACheptan-3-yl piperazine-1-carboxylate
SMILESCCCCC(CC)OC(=O)N1CCNCC1
InChIInChI=1S/C12H24N2O2/c1-3-5-6-11(4-2)16-12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3
InChIKeyQRTVTQQAVGKUFL-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.00
Rot. Bonds5

About heptan-3-yl piperazine-1-carboxylate

heptan-3-yl piperazine-1-carboxylate (PubChem CID 58861606) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is heptan-3-yl piperazine-1-carboxylate.

Molecular Properties

Compound Nameheptan-3-yl piperazine-1-carboxylate
PubChem CID58861606
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameheptan-3-yl piperazine-1-carboxylate
SMILESCCCCC(CC)OC(=O)N1CCNCC1
InChIInChI=1S/C12H24N2O2/c1-3-5-6-11(4-2)16-12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3
InChIKeyQRTVTQQAVGKUFL-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of heptan-3-yl piperazine-1-carboxylate?
The IUPAC name of heptan-3-yl piperazine-1-carboxylate (CID 58861606) is heptan-3-yl piperazine-1-carboxylate.
What is the SMILES notation for heptan-3-yl piperazine-1-carboxylate?
The canonical SMILES for heptan-3-yl piperazine-1-carboxylate is CCCCC(CC)OC(=O)N1CCNCC1.
What is the InChIKey of heptan-3-yl piperazine-1-carboxylate?
The InChIKey is QRTVTQQAVGKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-5-6-11(4-2)16-12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3.
What are the key properties of heptan-3-yl piperazine-1-carboxylate?
heptan-3-yl piperazine-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl piperazine-1-carboxylate is sourced from PubChem (CID 58861606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).