cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H27NO5 — CID 11894168

IUPACcis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/t14-,15+,17-/m1/s1
InChIKeyUIZSNGWYNLFTHM-HLLBOEOZSA-N
MW361.44 g/mol
LogP2.91
Rot. Bonds6

About cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11894168) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11894168
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namecis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/t14-,15+,17-/m1/s1
InChIKeyUIZSNGWYNLFTHM-HLLBOEOZSA-N
XLogP2.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 11894168) is cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid is COC(=O)C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1cc(C)ccc1C.
What is the InChIKey of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UIZSNGWYNLFTHM-HLLBOEOZSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/t14-,15+,17-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11894168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).