ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate

C12H21NO3 — CID 162401039

IUPACethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCC[C@@H]1NC(C)=O
InChIInChI=1S/C12H21NO3/c1-3-16-12(15)8-10-6-4-5-7-11(10)13-9(2)14/h10-11H,3-8H2,1-2H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyRDTDLBRAKDMRAA-QWRGUYRKSA-N
MW227.30 g/mol
LogP1.63
Rot. Bonds4

About ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate

ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate (PubChem CID 162401039) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate
PubChem CID162401039
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CCCC[C@@H]1NC(C)=O
InChIInChI=1S/C12H21NO3/c1-3-16-12(15)8-10-6-4-5-7-11(10)13-9(2)14/h10-11H,3-8H2,1-2H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyRDTDLBRAKDMRAA-QWRGUYRKSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate (CID 162401039) is ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate is CCOC(=O)C[C@@H]1CCCC[C@@H]1NC(C)=O.
What is the InChIKey of ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate?
The InChIKey is RDTDLBRAKDMRAA-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-16-12(15)8-10-6-4-5-7-11(10)13-9(2)14/h10-11H,3-8H2,1-2H3,(H,13,14)/t10-,11-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate?
ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate has a molecular weight of 227.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-2-acetamidocyclohexyl]acetate is sourced from PubChem (CID 162401039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).