7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone

C13H22N2O — CID 82704835

IUPAC7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)C1C2CCCCC21
InChIInChI=1S/C13H22N2O/c1-9-8-14-6-7-15(9)13(16)12-10-4-2-3-5-11(10)12/h9-12,14H,2-8H2,1H3/t9-,10?,11?,12?/m0/s1
InChIKeyKHPBYBIZYKJZNH-ZLMIFYAYSA-N
MW222.33 g/mol
LogP1.24
Rot. Bonds1

About 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone

7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82704835) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82704835
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)C1C2CCCCC21
InChIInChI=1S/C13H22N2O/c1-9-8-14-6-7-15(9)13(16)12-10-4-2-3-5-11(10)12/h9-12,14H,2-8H2,1H3/t9-,10?,11?,12?/m0/s1
InChIKeyKHPBYBIZYKJZNH-ZLMIFYAYSA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82704835) is 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)C1C2CCCCC21.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is KHPBYBIZYKJZNH-ZLMIFYAYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9-8-14-6-7-15(9)13(16)12-10-4-2-3-5-11(10)12/h9-12,14H,2-8H2,1H3/t9-,10?,11?,12?/m0/s1.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone?
7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 222.33 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82704835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).