(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H21NO5 — CID 146039549

IUPAC(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(COC)o1
InChIInChI=1S/C16H21NO5/c1-3-16(15(19)20)8-10-4-7-13(16)17(10)14(18)12-6-5-11(22-12)9-21-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,20)/t10-,13+,16+/m0/s1
InChIKeyPCEVMLGMKQYGLN-OWRWGESLSA-N
MW307.35 g/mol
LogP2.28
Rot. Bonds5

About (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146039549) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146039549
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(COC)o1
InChIInChI=1S/C16H21NO5/c1-3-16(15(19)20)8-10-4-7-13(16)17(10)14(18)12-6-5-11(22-12)9-21-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,20)/t10-,13+,16+/m0/s1
InChIKeyPCEVMLGMKQYGLN-OWRWGESLSA-N
XLogP2.28
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045368
(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045990
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694
(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039950
6-[5-(methoxymethyl)furan-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175089
(2R)-6-[5-(methoxymethyl)furan-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129467286
1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355659
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 146046914
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
1-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 78852997
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
[5-(methoxymethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 72871979

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146039549) is (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc(COC)o1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PCEVMLGMKQYGLN-OWRWGESLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-16(15(19)20)8-10-4-7-13(16)17(10)14(18)12-6-5-11(22-12)9-21-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,19,20)/t10-,13+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146039549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).