cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 94912240

IUPACcis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOCCCN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-14(8-5-9-18-2)12(15)10-6-3-4-7-11(10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyIJZNXDKMZOMUPO-MNOVXSKESA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds6

About cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 94912240) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID94912240
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOCCCN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H23NO4/c1-14(8-5-9-18-2)12(15)10-6-3-4-7-11(10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyIJZNXDKMZOMUPO-MNOVXSKESA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 94912240) is cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is COCCCN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IJZNXDKMZOMUPO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23NO4/c1-14(8-5-9-18-2)12(15)10-6-3-4-7-11(10)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 94912240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).