(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid

C22H27FN2O4 — CID 51717165

IUPAC(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2[C@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)C1
InChIInChI=1S/C22H27FN2O4/c1-21(2)7-14-8-22(3,11-21)12-25(14)19(20(28)29)16-9-24(10-18(26)27)17-6-13(23)4-5-15(16)17/h4-6,9,14,19H,7-8,10-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,19+,22-/m1/s1
InChIKeyKSSPRYIMSPGLPO-YFYZNPQRSA-N
MW402.47 g/mol
LogP3.89
Rot. Bonds5

About (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid

(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid (PubChem CID 51717165) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
PubChem CID51717165
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2[C@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)C1
InChIInChI=1S/C22H27FN2O4/c1-21(2)7-14-8-22(3,11-21)12-25(14)19(20(28)29)16-9-24(10-18(26)27)17-6-13(23)4-5-15(16)17/h4-6,9,14,19H,7-8,10-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,19+,22-/m1/s1
InChIKeyKSSPRYIMSPGLPO-YFYZNPQRSA-N
XLogP3.89
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The IUPAC name of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid (CID 51717165) is (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid.
What is the SMILES notation for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The canonical SMILES for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid is CC1(C)C[C@@H]2C[C@@](C)(CN2[C@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)C1.
What is the InChIKey of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The InChIKey is KSSPRYIMSPGLPO-YFYZNPQRSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-21(2)7-14-8-22(3,11-21)12-25(14)19(20(28)29)16-9-24(10-18(26)27)17-6-13(23)4-5-15(16)17/h4-6,9,14,19H,7-8,10-12H2,1-3H3,(H,26,27)(H,28,29)/t14-,19+,22-/m1/s1.
What are the key properties of (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid?
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid is sourced from PubChem (CID 51717165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).