4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 138986512

IUPAC4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-19(12-14-8-10-16(11-9-14)17(20)21)18(22)23-13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,21)
InChIKeyAPFFWBRJOWQZIE-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.54
Rot. Bonds6

About 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138986512) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138986512
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-2-19(12-14-8-10-16(11-9-14)17(20)21)18(22)23-13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,21)
InChIKeyAPFFWBRJOWQZIE-UHFFFAOYSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
2-[4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566899
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
CID 66569373
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-ethylcarbamate
CID 66566754
benzyl N-ethyl-N-propylcarbamate
CID 126656974
4-[cyclopropylmethyl(ethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63955071
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 138986512) is 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=O)O)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is APFFWBRJOWQZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-19(12-14-8-10-16(11-9-14)17(20)21)18(22)23-13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,21).
What are the key properties of 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138986512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).