cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate

C10H19NO2 — CID 66658090

IUPACcis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCCC[C@H]1N
InChIInChI=1S/C10H19NO2/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyBJWNXBJVUOJQMY-DTWKUNHWSA-N
MW185.27 g/mol
LogP1.46
Rot. Bonds2

About cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate

cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate (PubChem CID 66658090) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate
PubChem CID66658090
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namecis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCCC[C@H]1N
InChIInChI=1S/C10H19NO2/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyBJWNXBJVUOJQMY-DTWKUNHWSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate (CID 66658090) is cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate is CCOC(=O)[C@H]1CCCCC[C@H]1N.
What is the InChIKey of cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate?
The InChIKey is BJWNXBJVUOJQMY-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate?
cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-aminocycloheptane-1-carboxylate is sourced from PubChem (CID 66658090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).