methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C15H19NO2 — CID 139036167

IUPACmethyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H19NO2/c1-18-15(17)7-12-13-9-16(10-14(12)13)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+
InChIKeyCIYKGKUXKZAUAG-AGUYFDCRSA-N
MW245.32 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 139036167) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID139036167
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H19NO2/c1-18-15(17)7-12-13-9-16(10-14(12)13)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+
InChIKeyCIYKGKUXKZAUAG-AGUYFDCRSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 139036167) is methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is CIYKGKUXKZAUAG-AGUYFDCRSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-15(17)7-12-13-9-16(10-14(12)13)8-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+.
What are the key properties of methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 245.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 139036167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).