methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate

C13H25N3O2 — CID 65074956

IUPACmethyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCN(C)CC1
InChIInChI=1S/C13H25N3O2/c1-15-8-3-4-13(5-9-15,12(17)18-2)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3
InChIKeyFXRRPAKEIWUXNL-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.08
Rot. Bonds2

About methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate

methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate (PubChem CID 65074956) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate
PubChem CID65074956
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCCN(C)CC1
InChIInChI=1S/C13H25N3O2/c1-15-8-3-4-13(5-9-15,12(17)18-2)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3
InChIKeyFXRRPAKEIWUXNL-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate?
The IUPAC name of methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate (CID 65074956) is methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate is COC(=O)C1(N2CCNCC2)CCCN(C)CC1.
What is the InChIKey of methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate?
The InChIKey is FXRRPAKEIWUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-15-8-3-4-13(5-9-15,12(17)18-2)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3.
What are the key properties of methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate?
methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate has a molecular weight of 255.36 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-piperazin-1-ylazepane-4-carboxylate is sourced from PubChem (CID 65074956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).