2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone

C13H21NO — CID 164654556

IUPAC2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCC2CC2C1)[C@H]1CCNC1
InChIInChI=1S/C13H21NO/c15-13(11-3-4-14-8-11)6-9-1-2-10-7-12(10)5-9/h9-12,14H,1-8H2/t9?,10?,11-,12?/m0/s1
InChIKeyJOLJIWGXAYCTKF-FYJQFVIDSA-N
MW207.32 g/mol
LogP1.99
Rot. Bonds3

About 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone

2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone (PubChem CID 164654556) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone
PubChem CID164654556
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCC2CC2C1)[C@H]1CCNC1
InChIInChI=1S/C13H21NO/c15-13(11-3-4-14-8-11)6-9-1-2-10-7-12(10)5-9/h9-12,14H,1-8H2/t9?,10?,11-,12?/m0/s1
InChIKeyJOLJIWGXAYCTKF-FYJQFVIDSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone (CID 164654556) is 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone is O=C(CC1CCC2CC2C1)[C@H]1CCNC1.
What is the InChIKey of 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone?
The InChIKey is JOLJIWGXAYCTKF-FYJQFVIDSA-N. The full InChI is InChI=1S/C13H21NO/c15-13(11-3-4-14-8-11)6-9-1-2-10-7-12(10)5-9/h9-12,14H,1-8H2/t9?,10?,11-,12?/m0/s1.
What are the key properties of 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone?
2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone has a molecular weight of 207.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 164654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).