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

C11H19NO3 — CID 162401040

IUPACcis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NC(C)=O
InChIInChI=1S/C11H19NO3/c1-3-15-11(14)9-6-4-5-7-10(9)12-8(2)13/h9-10H,3-7H2,1-2H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyCOSAQTQNNIICHJ-ZJUUUORDSA-N
MW213.28 g/mol
LogP1.24
Rot. Bonds3

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

cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate (PubChem CID 162401040) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate
PubChem CID162401040
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namecis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1NC(C)=O
InChIInChI=1S/C11H19NO3/c1-3-15-11(14)9-6-4-5-7-10(9)12-8(2)13/h9-10H,3-7H2,1-2H3,(H,12,13)/t9-,10+/m1/s1
InChIKeyCOSAQTQNNIICHJ-ZJUUUORDSA-N
XLogP1.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate (CID 162401040) is cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1NC(C)=O.
What is the InChIKey of cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The InChIKey is COSAQTQNNIICHJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-15-11(14)9-6-4-5-7-10(9)12-8(2)13/h9-10H,3-7H2,1-2H3,(H,12,13)/t9-,10+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-acetamidocyclohexane-1-carboxylate is sourced from PubChem (CID 162401040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).