cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid

C12H20N2O4 — CID 42302869

IUPACcis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(15)13-6-7-14-11(16)9-4-2-3-5-10(9)12(17)18/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyBICMXZBAAQQHOB-ZJUUUORDSA-N
MW256.30 g/mol
LogP0.13
Rot. Bonds5

About cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 42302869) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID42302869
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namecis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(15)13-6-7-14-11(16)9-4-2-3-5-10(9)12(17)18/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1
InChIKeyBICMXZBAAQQHOB-ZJUUUORDSA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylpropanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60934525
2-[2-(methanesulfonamido)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43546075
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
2-(2-cyclobutylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115752919
N-(2-acetamidoethyl)-2-(methylaminomethyl)cyclohexane-1-carboxamide
CID 143733177
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
cis-(1S,2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 114091717
cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93317766
2-[2-(methylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106334704
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162
2-(2-cyclopentylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120975015

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 42302869) is cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid is CC(=O)NCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is BICMXZBAAQQHOB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(15)13-6-7-14-11(16)9-4-2-3-5-10(9)12(17)18/h9-10H,2-7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42302869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).