2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid

C18H19NO4 — CID 138055407

IUPAC2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)c2ccccc21
InChIInChI=1S/C18H19NO4/c20-16(21)5-9-8-19(14-4-2-1-3-10(9)14)18(22)13-7-15-11-6-12(11)17(13)23-15/h1-4,9,11-13,15,17H,5-8H2,(H,20,21)/t9?,11-,12+,13-,15+,17+/m1/s1
InChIKeyJJHZQIDHRDRWFP-BAQNHSJZSA-N
MW313.35 g/mol
LogP2.01
Rot. Bonds3

About 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid

2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 138055407) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID138055407
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)c2ccccc21
InChIInChI=1S/C18H19NO4/c20-16(21)5-9-8-19(14-4-2-1-3-10(9)14)18(22)13-7-15-11-6-12(11)17(13)23-15/h1-4,9,11-13,15,17H,5-8H2,(H,20,21)/t9?,11-,12+,13-,15+,17+/m1/s1
InChIKeyJJHZQIDHRDRWFP-BAQNHSJZSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid with MolForge

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Related Compounds

2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
2-[1-[(2S)-oxolane-2-carbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 104855867
2-[1-(oxolane-3-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573868
2-[1-(2-aminoacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573375
2-[1-(tert-butylcarbamoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573957
2-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80573569
2-[1-(thiolane-3-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573955
2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573660
2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077
2-[1-[2-(methylamino)propanoyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80573414
2-[1-(thiadiazol-5-ylcarbamoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 114913033
2-[1-(2-amino-2-oxoethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578328

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid (CID 138055407) is 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid is O=C(O)CC1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)c2ccccc21.
What is the InChIKey of 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is JJHZQIDHRDRWFP-BAQNHSJZSA-N. The full InChI is InChI=1S/C18H19NO4/c20-16(21)5-9-8-19(14-4-2-1-3-10(9)14)18(22)13-7-15-11-6-12(11)17(13)23-15/h1-4,9,11-13,15,17H,5-8H2,(H,20,21)/t9?,11-,12+,13-,15+,17+/m1/s1.
What are the key properties of 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid?
2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 313.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,2R,4S,5S,6R)-8-oxatricyclo[3.2.1.02,4]octane-6-carbonyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 138055407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).