[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate

C15H19NO2 — CID 122213076

IUPAC[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
SMILESN[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H]2C[C@@H]21
InChIInChI=1S/C15H19NO2/c16-14-7-6-11(12-8-13(12)14)9-18-15(17)10-4-2-1-3-5-10/h1-5,11-14H,6-9,16H2/t11-,12-,13-,14-/m0/s1
InChIKeyUJUFLJPCEINHDM-XUXIUFHCSA-N
MW245.32 g/mol
LogP2.22
Rot. Bonds3

About [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate

[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate (PubChem CID 122213076) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
PubChem CID122213076
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
SMILESN[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H]2C[C@@H]21
InChIInChI=1S/C15H19NO2/c16-14-7-6-11(12-8-13(12)14)9-18-15(17)10-4-2-1-3-5-10/h1-5,11-14H,6-9,16H2/t11-,12-,13-,14-/m0/s1
InChIKeyUJUFLJPCEINHDM-XUXIUFHCSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 92979836
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
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(3-oxocyclobutyl)methyl benzoate
CID 15531476
(3-amino-4-oxoazetidin-2-yl)methyl benzoate
CID 14230642
[(1R,2S,3S,4R)-2-(benzoyloxymethyl)-3-hydroxy-4-prop-2-enylcyclohexyl]methyl benzoate
CID 134953147
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
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piperidin-3-ylmethyl benzoate
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[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
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CID 1040756

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate?
The IUPAC name of [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate (CID 122213076) is [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate.
What is the SMILES notation for [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate?
The canonical SMILES for [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate is N[C@H]1CC[C@@H](COC(=O)c2ccccc2)[C@@H]2C[C@@H]21.
What is the InChIKey of [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate?
The InChIKey is UJUFLJPCEINHDM-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H19NO2/c16-14-7-6-11(12-8-13(12)14)9-18-15(17)10-4-2-1-3-5-10/h1-5,11-14H,6-9,16H2/t11-,12-,13-,14-/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate?
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate has a molecular weight of 245.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate is sourced from PubChem (CID 122213076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).