ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate

C11H17NO4 — CID 131734831

IUPACethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC2NC1CC2OC(C)=O
InChIInChI=1S/C11H17NO4/c1-3-15-11(14)7-4-9-10(16-6(2)13)5-8(7)12-9/h7-10,12H,3-5H2,1-2H3/t7-,8?,9?,10?/m1/s1
InChIKeyDLUCIFPRXGDFFD-QVNBGCGHSA-N
MW227.26 g/mol
LogP0.23
Rot. Bonds3

About ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 131734831) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID131734831
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC2NC1CC2OC(C)=O
InChIInChI=1S/C11H17NO4/c1-3-15-11(14)7-4-9-10(16-6(2)13)5-8(7)12-9/h7-10,12H,3-5H2,1-2H3/t7-,8?,9?,10?/m1/s1
InChIKeyDLUCIFPRXGDFFD-QVNBGCGHSA-N
XLogP0.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11423844
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ethyl 2-acetylcyclopropane-1-carboxylate
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cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 4-acetyloxy-1-propanoylpiperidine-3-carboxylate
CID 57172970
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 135018673
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 131734831) is ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1CC2NC1CC2OC(C)=O.
What is the InChIKey of ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DLUCIFPRXGDFFD-QVNBGCGHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-11(14)7-4-9-10(16-6(2)13)5-8(7)12-9/h7-10,12H,3-5H2,1-2H3/t7-,8?,9?,10?/m1/s1.
What are the key properties of ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 131734831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).