ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C20H28FNO4 — CID 146038567

IUPACethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H28FNO4/c1-5-20(19(23)26-6-2)11-14-7-8-18(20)22(14)12-13-9-16(24-3)17(25-4)10-15(13)21/h9-10,14,18H,5-8,11-12H2,1-4H3/t14-,18+,20+/m0/s1
InChIKeyKURDDXVDDNCDGP-BOUXLOLZSA-N
MW365.45 g/mol
LogP3.54
Rot. Bonds7

About ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146038567) has the molecular formula C20H28FNO4 and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146038567
Molecular FormulaC20H28FNO4
Molecular Weight365.45 g/mol
Exact Mass365.20
IUPAC Nameethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H28FNO4/c1-5-20(19(23)26-6-2)11-14-7-8-18(20)22(14)12-13-9-16(24-3)17(25-4)10-15(13)21/h9-10,14,18H,5-8,11-12H2,1-4H3/t14-,18+,20+/m0/s1
InChIKeyKURDDXVDDNCDGP-BOUXLOLZSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040504
ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042638
ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046399
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
ethyl (1R,2R,4S)-7-(5-chloro-2-methoxyphenyl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040902
ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044852
ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689358
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
8-[(5-ethoxy-4-methoxy-2-methylphenyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46955314
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146038567) is ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cc(OC)c(OC)cc1F.
What is the InChIKey of ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KURDDXVDDNCDGP-BOUXLOLZSA-N. The full InChI is InChI=1S/C20H28FNO4/c1-5-20(19(23)26-6-2)11-14-7-8-18(20)22(14)12-13-9-16(24-3)17(25-4)10-15(13)21/h9-10,14,18H,5-8,11-12H2,1-4H3/t14-,18+,20+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146038567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).