ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid

C17H26N2O7S — CID 166599564

IUPACethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C.O=CO
InChIInChI=1S/C16H24N2O5S.CH2O2/c1-5-16(15(19)22-6-2)9-12-7-8-13(16)18(12)24(20,21)14-10(3)17-23-11(14)4;2-1-3/h12-13H,5-9H2,1-4H3;1H,(H,2,3)/t12-,13+,16+;/m1./s1
InChIKeyITBUHIUAKVWJEA-UHMIWGKRSA-N
MW402.47 g/mol
LogP1.88
Rot. Bonds5

About ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid

ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid (PubChem CID 166599564) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid
PubChem CID166599564
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Nameethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C.O=CO
InChIInChI=1S/C16H24N2O5S.CH2O2/c1-5-16(15(19)22-6-2)9-12-7-8-13(16)18(12)24(20,21)14-10(3)17-23-11(14)4;2-1-3/h12-13H,5-9H2,1-4H3;1H,(H,2,3)/t12-,13+,16+;/m1./s1
InChIKeyITBUHIUAKVWJEA-UHMIWGKRSA-N
XLogP1.88
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid with MolForge

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Related Compounds

ethyl (1R,2R,4S)-7-(5-chlorothiophen-2-yl)sulfonyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038955
(1S,2S,4R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-ethyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 171339727
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 120719401
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]cyclopentane-1-carboxylate
CID 47071939
ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate
CID 110328637
ethyl (1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040504
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-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042638
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
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 (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid?
The IUPAC name of ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid (CID 166599564) is ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid.
What is the SMILES notation for ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid?
The canonical SMILES for ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1c(C)noc1C.O=CO.
What is the InChIKey of ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid?
The InChIKey is ITBUHIUAKVWJEA-UHMIWGKRSA-N. The full InChI is InChI=1S/C16H24N2O5S.CH2O2/c1-5-16(15(19)22-6-2)9-12-7-8-13(16)18(12)24(20,21)14-10(3)17-23-11(14)4;2-1-3/h12-13H,5-9H2,1-4H3;1H,(H,2,3)/t12-,13+,16+;/m1./s1.
What are the key properties of ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid?
ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid has a molecular weight of 402.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate;formic acid is sourced from PubChem (CID 166599564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).