(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H25NO4 — CID 166289834

IUPAC(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)O)C1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C17H25NO4/c19-16(15-8-9-3-1-2-4-14(9)22-15)18-13-7-10-5-11(13)6-12(10)17(20)21/h9-15H,1-8H2,(H,18,19)(H,20,21)/t9-,10+,11+,12+,13+,14+,15?/m0/s1
InChIKeyHGXVUCFUPOBEBD-BQFMPMMPSA-N
MW307.39 g/mol
LogP1.95
Rot. Bonds3

About (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 166289834) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID166289834
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)O)C1C[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C17H25NO4/c19-16(15-8-9-3-1-2-4-14(9)22-15)18-13-7-10-5-11(13)6-12(10)17(20)21/h9-15H,1-8H2,(H,18,19)(H,20,21)/t9-,10+,11+,12+,13+,14+,15?/m0/s1
InChIKeyHGXVUCFUPOBEBD-BQFMPMMPSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

6-cyclopentyloxane-2-carboxylic acid
CID 130585212
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 80717724
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
(1R,2R,4R,5R)-5-[[2-(3-methylidenecyclobutyl)acetyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 166289833
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718
cis-(1S,2R)-2-(8-tricyclo[5.2.1.02,6]decanylcarbamoyl)cyclopropane-1-carboxylic acid
CID 114091906
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688738
(2S,3aS,7aR)-N-cyclopropyl-6-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97387873
5-[(2-hydroxycyclohexyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688444
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexylcyclopropyl)oxolane-2-carboxamide
CID 120794960
2-[[2-(hydroxymethyl)cyclopentyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 106359251

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 166289834) is (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)O)C1C[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HGXVUCFUPOBEBD-BQFMPMMPSA-N. The full InChI is InChI=1S/C17H25NO4/c19-16(15-8-9-3-1-2-4-14(9)22-15)18-13-7-10-5-11(13)6-12(10)17(20)21/h9-15H,1-8H2,(H,18,19)(H,20,21)/t9-,10+,11+,12+,13+,14+,15?/m0/s1.
What are the key properties of (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-5-[[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 166289834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).