cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C18H25NO5 — CID 42232047

IUPACcis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1c(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cccc1OC
InChIInChI=1S/C18H25NO5/c1-3-24-16-12(7-6-10-15(16)23-2)11-19-17(20)13-8-4-5-9-14(13)18(21)22/h6-7,10,13-14H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m1/s1
InChIKeyNAQJCMCIHLZYLS-KGLIPLIRSA-N
MW335.40 g/mol
LogP2.60
Rot. Bonds7

About cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 42232047) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID42232047
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namecis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1c(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cccc1OC
InChIInChI=1S/C18H25NO5/c1-3-24-16-12(7-6-10-15(16)23-2)11-19-17(20)13-8-4-5-9-14(13)18(21)22/h6-7,10,13-14H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m1/s1
InChIKeyNAQJCMCIHLZYLS-KGLIPLIRSA-N
XLogP2.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232053
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
2-[[2-(3-phenylpropoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989800
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 122570060
2-[2-[(cyclopentylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535746
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 42232047) is cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CCOc1c(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cccc1OC.
What is the InChIKey of cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NAQJCMCIHLZYLS-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-24-16-12(7-6-10-15(16)23-2)11-19-17(20)13-8-4-5-9-14(13)18(21)22/h6-7,10,13-14H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42232047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).