3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C22H21NO5 — CID 141148539

IUPAC3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C22H21NO5/c24-21(25)12-5-8-17-19(11-12)28-18-4-2-1-3-16(18)20(17)13-9-14-6-7-15(10-13)23(14)22(26)27/h1-5,8,11,13-15,20H,6-7,9-10H2,(H,24,25)(H,26,27)
InChIKeyLETGGQBEORLTHS-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.54
Rot. Bonds2

About 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 141148539) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID141148539
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C22H21NO5/c24-21(25)12-5-8-17-19(11-12)28-18-4-2-1-3-16(18)20(17)13-9-14-6-7-15(10-13)23(14)22(26)27/h1-5,8,11,13-15,20H,6-7,9-10H2,(H,24,25)(H,26,27)
InChIKeyLETGGQBEORLTHS-UHFFFAOYSA-N
XLogP4.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[9-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]methanone
CID 11555119
9-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
CID 90964746
N-[2-[9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthen-3-yl]phenyl]acetamide
CID 11627882
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
CID 58661997
N,N-diethyl-9-[1-(furan-3-ylmethyl)piperidin-4-yl]-9H-xanthene-3-carboxamide
CID 11655206
9-(oxan-4-yl)-9H-fluorene-2-carboxylic acid
CID 23151754
1-methyl-4-(9H-xanthen-9-yl)piperidine
CID 14175797
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 102582744
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 118946461

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 141148539) is 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LETGGQBEORLTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-21(25)12-5-8-17-19(11-12)28-18-4-2-1-3-16(18)20(17)13-9-14-6-7-15(10-13)23(14)22(26)27/h1-5,8,11,13-15,20H,6-7,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 141148539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).