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

C18H27NO2S — CID 146039112

IUPACethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(CC)s1
InChIInChI=1S/C18H27NO2S/c1-4-14-8-9-15(22-14)12-19-13-7-10-16(19)18(5-2,11-13)17(20)21-6-3/h8-9,13,16H,4-7,10-12H2,1-3H3/t13-,16+,18+/m0/s1
InChIKeyLHLOSJNGKFTVDQ-FDQGKXFDSA-N
MW321.49 g/mol
LogP4.01
Rot. Bonds6

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

ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146039112) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146039112
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Nameethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(CC)s1
InChIInChI=1S/C18H27NO2S/c1-4-14-8-9-15(22-14)12-19-13-7-10-16(19)18(5-2,11-13)17(20)21-6-3/h8-9,13,16H,4-7,10-12H2,1-3H3/t13-,16+,18+/m0/s1
InChIKeyLHLOSJNGKFTVDQ-FDQGKXFDSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
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-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044852
ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038567
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)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038955
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1R,2R,4S)-7-benzylsulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042857
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146039112) is ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(CC)s1.
What is the InChIKey of ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LHLOSJNGKFTVDQ-FDQGKXFDSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-14-8-9-15(22-14)12-19-13-7-10-16(19)18(5-2,11-13)17(20)21-6-3/h8-9,13,16H,4-7,10-12H2,1-3H3/t13-,16+,18+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 321.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146039112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).