cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate

C12H21NO3 — CID 46218297

IUPACcis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]([C@H](C)NC(C)=O)C1
InChIInChI=1S/C12H21NO3/c1-8(13-9(2)14)10-5-4-6-11(7-10)12(15)16-3/h8,10-11H,4-7H2,1-3H3,(H,13,14)/t8-,10-,11+/m0/s1
InChIKeyYTYVAFYAEMOOLD-INTQDDNPSA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds3

About cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate (PubChem CID 46218297) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate
PubChem CID46218297
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namecis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]([C@H](C)NC(C)=O)C1
InChIInChI=1S/C12H21NO3/c1-8(13-9(2)14)10-5-4-6-11(7-10)12(15)16-3/h8,10-11H,4-7H2,1-3H3,(H,13,14)/t8-,10-,11+/m0/s1
InChIKeyYTYVAFYAEMOOLD-INTQDDNPSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate (CID 46218297) is cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]([C@H](C)NC(C)=O)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate?
The InChIKey is YTYVAFYAEMOOLD-INTQDDNPSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(13-9(2)14)10-5-4-6-11(7-10)12(15)16-3/h8,10-11H,4-7H2,1-3H3,(H,13,14)/t8-,10-,11+/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46218297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).