methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

C16H22FNO3 — CID 175542932

IUPACmethyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCC[C@]1(N2C(C(=O)OC)C3CC(O)[C@H]2C3F)C=CC=CC1
InChIInChI=1S/C16H22FNO3/c1-3-16(7-5-4-6-8-16)18-13(15(20)21-2)10-9-11(19)14(18)12(10)17/h4-7,10-14,19H,3,8-9H2,1-2H3/t10?,11?,12?,13?,14-,16-/m0/s1
InChIKeyWFKYSYKRGANANZ-XJJOJJADSA-N
MW295.35 g/mol
LogP1.60
Rot. Bonds3

About methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 175542932) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID175542932
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCC[C@]1(N2C(C(=O)OC)C3CC(O)[C@H]2C3F)C=CC=CC1
InChIInChI=1S/C16H22FNO3/c1-3-16(7-5-4-6-8-16)18-13(15(20)21-2)10-9-11(19)14(18)12(10)17/h4-7,10-14,19H,3,8-9H2,1-2H3/t10?,11?,12?,13?,14-,16-/m0/s1
InChIKeyWFKYSYKRGANANZ-XJJOJJADSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 175542932) is methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is CC[C@]1(N2C(C(=O)OC)C3CC(O)[C@H]2C3F)C=CC=CC1.
What is the InChIKey of methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is WFKYSYKRGANANZ-XJJOJJADSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-16(7-5-4-6-8-16)18-13(15(20)21-2)10-9-11(19)14(18)12(10)17/h4-7,10-14,19H,3,8-9H2,1-2H3/t10?,11?,12?,13?,14-,16-/m0/s1.
What are the key properties of methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 175542932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).