trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 41228503

IUPACtrans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-2-21-12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)16(19)20/h5-7,10,13-14H,2-4,8-9H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyLLVAXVMFGWOZBK-ZIAGYGMSSA-N
MW291.35 g/mol
LogP2.91
Rot. Bonds5

About trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 41228503) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID41228503
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-2-21-12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)16(19)20/h5-7,10,13-14H,2-4,8-9H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKeyLLVAXVMFGWOZBK-ZIAGYGMSSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
(2R,5S)-5-[(3-ethoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944592
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
2-amino-N-(3-propoxyphenyl)cyclohexane-1-carboxamide
CID 64822364
(2S)-N-(3-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 61179058
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
cis-(1S,2R)-2-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 42561915

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 41228503) is trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid is CCOc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LLVAXVMFGWOZBK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)16(19)20/h5-7,10,13-14H,2-4,8-9H2,1H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 41228503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).