2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid

C19H25NO6 — CID 125132804

IUPAC2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)ccc1OCC(=O)O
InChIInChI=1S/C19H25NO6/c1-4-24-14-9-11(5-6-13(14)26-10-15(21)22)18(23)20-16-12-7-8-25-17(12)19(16,2)3/h5-6,9,12,16-17H,4,7-8,10H2,1-3H3,(H,20,23)(H,21,22)/t12-,16-,17-/m1/s1
InChIKeyPEZLIHMGAJZSDH-CSMYWGQOSA-N
MW363.41 g/mol
LogP2.09
Rot. Bonds7

About 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid

2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 125132804) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
PubChem CID125132804
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)ccc1OCC(=O)O
InChIInChI=1S/C19H25NO6/c1-4-24-14-9-11(5-6-13(14)26-10-15(21)22)18(23)20-16-12-7-8-25-17(12)19(16,2)3/h5-6,9,12,16-17H,4,7-8,10H2,1-3H3,(H,20,23)(H,21,22)/t12-,16-,17-/m1/s1
InChIKeyPEZLIHMGAJZSDH-CSMYWGQOSA-N
XLogP2.09
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethoxy-4-(oxan-4-ylcarbamoyl)phenoxy]acetic acid
CID 122135254
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
2-[2-ethoxy-4-[2-(oxolan-2-yl)ethylcarbamoyl]phenoxy]acetic acid
CID 119180117
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
2-[4-(cyclohexylmethylcarbamoyl)-2-ethoxyphenoxy]acetic acid
CID 119179211
2-[2-ethoxy-4-[(2-methyl-1,3-dihydroinden-2-yl)carbamoyl]phenoxy]acetic acid
CID 120550756
2-[2-ethoxy-4-(propan-2-ylcarbamoyl)phenoxy]acetic acid
CID 119179061
2-[4-[(2-tert-butyloxan-3-yl)methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119186015
2-[4-[[(2R,3R)-2-tert-butyloxan-3-yl]methylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125153084
2-[2-ethoxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenoxy]acetic acid
CID 119185113
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 100908067
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid (CID 125132804) is 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is PEZLIHMGAJZSDH-CSMYWGQOSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-24-14-9-11(5-6-13(14)26-10-15(21)22)18(23)20-16-12-7-8-25-17(12)19(16,2)3/h5-6,9,12,16-17H,4,7-8,10H2,1-3H3,(H,20,23)(H,21,22)/t12-,16-,17-/m1/s1.
What are the key properties of 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 125132804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).