3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C22H22F7NO3 — CID 155031802

IUPAC3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NC(=O)[C@@H]2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)C1
InChIInChI=1S/C22H22F7NO3/c23-20(21(24,25)26,22(27,28)29)12-2-4-14-10(7-12)1-3-16-15(14)5-6-17(16)18(31)30-13-8-11(9-13)19(32)33/h2,4,7,11,13,15-17H,1,3,5-6,8-9H2,(H,30,31)(H,32,33)/t11?,13?,15?,16?,17-/m1/s1
InChIKeyZWKXWIZQFKVRNB-XYXXWMMVSA-N
MW481.41 g/mol
LogP5.01
Rot. Bonds4

About 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 155031802) has the molecular formula C22H22F7NO3 and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID155031802
Molecular FormulaC22H22F7NO3
Molecular Weight481.41 g/mol
Exact Mass481.15
IUPAC Name3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NC(=O)[C@@H]2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)C1
InChIInChI=1S/C22H22F7NO3/c23-20(21(24,25)26,22(27,28)29)12-2-4-14-10(7-12)1-3-16-15(14)5-6-17(16)18(31)30-13-8-11(9-13)19(32)33/h2,4,7,11,13,15-17H,1,3,5-6,8-9H2,(H,30,31)(H,32,33)/t11?,13?,15?,16?,17-/m1/s1
InChIKeyZWKXWIZQFKVRNB-XYXXWMMVSA-N
XLogP5.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 155031802) is 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NC(=O)[C@@H]2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)C1.
What is the InChIKey of 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZWKXWIZQFKVRNB-XYXXWMMVSA-N. The full InChI is InChI=1S/C22H22F7NO3/c23-20(21(24,25)26,22(27,28)29)12-2-4-14-10(7-12)1-3-16-15(14)5-6-17(16)18(31)30-13-8-11(9-13)19(32)33/h2,4,7,11,13,15-17H,1,3,5-6,8-9H2,(H,30,31)(H,32,33)/t11?,13?,15?,16?,17-/m1/s1.
What are the key properties of 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 481.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155031802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).