ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

C12H20N2O3 — CID 51016810

IUPACethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C12H20N2O3/c1-3-13-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,16)/t8-,9-,10-/m0/s1
InChIKeyWISZJTOTRFLDCN-GUBZILKMSA-N
MW240.30 g/mol
LogP1.13
Rot. Bonds3

About ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 51016810) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID51016810
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCC
InChIInChI=1S/C12H20N2O3/c1-3-13-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,16)/t8-,9-,10-/m0/s1
InChIKeyWISZJTOTRFLDCN-GUBZILKMSA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 51016810) is ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is WISZJTOTRFLDCN-GUBZILKMSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-13-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4-2/h8-10H,3-7H2,1-2H3,(H,13,16)/t8-,9-,10-/m0/s1.
What are the key properties of ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S)-2-(ethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 51016810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).