4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C19H32N2O4 — CID 122023430

IUPAC4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(N(C)C(=O)NC2CCC(C(=O)O)CC2)C12CCCC2
InChIInChI=1S/C19H32N2O4/c1-3-25-16-12-15(19(16)10-4-5-11-19)21(2)18(24)20-14-8-6-13(7-9-14)17(22)23/h13-16H,3-12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXEPCRVIFBZEWOM-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.01
Rot. Bonds5

About 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023430) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023430
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(N(C)C(=O)NC2CCC(C(=O)O)CC2)C12CCCC2
InChIInChI=1S/C19H32N2O4/c1-3-25-16-12-15(19(16)10-4-5-11-19)21(2)18(24)20-14-8-6-13(7-9-14)17(22)23/h13-16H,3-12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXEPCRVIFBZEWOM-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003623
2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186359
2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylacetamide
CID 119335015
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-2-(methylamino)acetamide
CID 120705060
(2S)-2-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylpropanamide;hydrochloride
CID 119333090
4-[[cycloheptyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61201100
4-[[cyclooctyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024931
N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylpiperidine-3-carboxamide
CID 119335023
N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 95635324
4-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylbutanamide;hydrochloride
CID 119335024
2-(1,3-dioxan-2-yl)-N-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740197
2-(1,3-dioxan-2-yl)-N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-N-methylacetamide
CID 124740198

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122023430) is 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CCOC1CC(N(C)C(=O)NC2CCC(C(=O)O)CC2)C12CCCC2.
What is the InChIKey of 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XEPCRVIFBZEWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-3-25-16-12-15(19(16)10-4-5-11-19)21(2)18(24)20-14-8-6-13(7-9-14)17(22)23/h13-16H,3-12H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).