2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

C16H25NO4 — CID 119186359

IUPAC2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOC1CC(N(C)C(=O)C2CC2C(=O)O)C12CCCC2
InChIInChI=1S/C16H25NO4/c1-3-21-13-9-12(16(13)6-4-5-7-16)17(2)14(18)10-8-11(10)15(19)20/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyUWAVPEVIFNNJNL-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.90
Rot. Bonds5

About 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119186359) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119186359
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOC1CC(N(C)C(=O)C2CC2C(=O)O)C12CCCC2
InChIInChI=1S/C16H25NO4/c1-3-21-13-9-12(16(13)6-4-5-7-16)17(2)14(18)10-8-11(10)15(19)20/h10-13H,3-9H2,1-2H3,(H,19,20)
InChIKeyUWAVPEVIFNNJNL-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylacetamide
CID 119335015
(2S)-2-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylpropanamide;hydrochloride
CID 119333090
N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylpiperidine-3-carboxamide
CID 119335023
N-(3-ethoxyspiro[3.3]heptan-1-yl)-N-methyl-2-(methylamino)acetamide
CID 120705060
N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 95635324
2-(cyclopropylmethylamino)-N-(3-ethoxyspiro[3.4]octan-1-yl)-N-methylacetamide
CID 119800300
4-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylbutanamide;hydrochloride
CID 119335024
4-[[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023430
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
4-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)-N-methylpentanamide;hydrochloride
CID 120563393
4-[(3-ethoxyspiro[3.5]nonan-1-yl)-methylamino]butanoic acid
CID 119138143

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119186359) is 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is CCOC1CC(N(C)C(=O)C2CC2C(=O)O)C12CCCC2.
What is the InChIKey of 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWAVPEVIFNNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-21-13-9-12(16(13)6-4-5-7-16)17(2)14(18)10-8-11(10)15(19)20/h10-13H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyspiro[3.4]octan-1-yl)-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119186359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).