(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C18H15NO4 — CID 71055828

IUPAC(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESN#Cc1cccc(COC2=CCC3C(=C2)O[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C18H15NO4/c19-8-10-2-1-3-11(6-10)9-22-12-4-5-13-14(7-12)23-17-15(13)16(17)18(20)21/h1-4,6-7,13,15-17H,5,9H2,(H,20,21)/t13?,15-,16-,17-/m1/s1
InChIKeyOTLJPWITHPBPOA-SDAGNLPFSA-N
MW309.32 g/mol
LogP2.59
Rot. Bonds4

About (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 71055828) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID71055828
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESN#Cc1cccc(COC2=CCC3C(=C2)O[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C18H15NO4/c19-8-10-2-1-3-11(6-10)9-22-12-4-5-13-14(7-12)23-17-15(13)16(17)18(20)21/h1-4,6-7,13,15-17H,5,9H2,(H,20,21)/t13?,15-,16-,17-/m1/s1
InChIKeyOTLJPWITHPBPOA-SDAGNLPFSA-N
XLogP2.59
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

4-[(3-cyanophenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 69205117
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
(3-cyanophenyl)methoxy-hydroxy-oxophosphanium
CID 175462274
N-[4-acetyl-2-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 17493434
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 71055828) is (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is N#Cc1cccc(COC2=CCC3C(=C2)O[C@H]2[C@H](C(=O)O)[C@@H]32)c1.
What is the InChIKey of (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is OTLJPWITHPBPOA-SDAGNLPFSA-N. The full InChI is InChI=1S/C18H15NO4/c19-8-10-2-1-3-11(6-10)9-22-12-4-5-13-14(7-12)23-17-15(13)16(17)18(20)21/h1-4,6-7,13,15-17H,5,9H2,(H,20,21)/t13?,15-,16-,17-/m1/s1.
What are the key properties of (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6bR)-4-[(3-cyanophenyl)methoxy]-1a,6,6a,6b-tetrahydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 71055828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).