4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C17H28N2O4 — CID 122003623

IUPAC4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)NC2CCC(C(=O)O)CC2)C12CCC2
InChIInChI=1S/C17H28N2O4/c1-2-23-14-10-13(17(14)8-3-9-17)19-16(22)18-12-6-4-11(5-7-12)15(20)21/h11-14H,2-10H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyFRTCEEXSXGJFGH-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.28
Rot. Bonds5

About 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122003623) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122003623
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)NC2CCC(C(=O)O)CC2)C12CCC2
InChIInChI=1S/C17H28N2O4/c1-2-23-14-10-13(17(14)8-3-9-17)19-16(22)18-12-6-4-11(5-7-12)15(20)21/h11-14H,2-10H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyFRTCEEXSXGJFGH-UHFFFAOYSA-N
XLogP2.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976421
4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023430
2-[[3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122004400
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129432744
1-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004396
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378642
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)cyclopentane-1-carboxamide
CID 119794729
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
N-(3-ethoxyspiro[3.4]octan-1-yl)-2-(methylamino)acetamide
CID 119794737
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122003623) is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CCOC1CC(NC(=O)NC2CCC(C(=O)O)CC2)C12CCC2.
What is the InChIKey of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FRTCEEXSXGJFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-2-23-14-10-13(17(14)8-3-9-17)19-16(22)18-12-6-4-11(5-7-12)15(20)21/h11-14H,2-10H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122003623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).