cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid

C9H15NO3 — CID 95375248

IUPACcis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-,8+/m0/s1
InChIKeyXJBZHHSZIIUCOM-JGVFFNPUSA-N
MW185.22 g/mol
LogP0.77
Rot. Bonds2

About cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid

cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid (PubChem CID 95375248) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
PubChem CID95375248
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namecis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-,8+/m0/s1
InChIKeyXJBZHHSZIIUCOM-JGVFFNPUSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid (CID 95375248) is cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid is CC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid?
The InChIKey is XJBZHHSZIIUCOM-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid is sourced from PubChem (CID 95375248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).