4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

C23H28F6N2O5 — CID 155847444

IUPAC4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)[C@@H]1CN(CC3CC3)C[C@@H]1[C@H]2N1CCOCC1
InChIInChI=1S/C19H26N2O.2C2HF3O2/c1-2-4-16-15(3-1)17-12-20(11-14-5-6-14)13-18(17)19(16)21-7-9-22-10-8-21;2*3-2(4,5)1(6)7/h1-4,14,17-19H,5-13H2;2*(H,6,7)/t17-,18-,19-;;/m0../s1
InChIKeyDKWKKVKQLPZTML-KXJNLPJSSA-N
MW526.47 g/mol
LogP3.77
Rot. Bonds3

About 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847444) has the molecular formula C23H28F6N2O5 and a molecular weight of 526.47 g/mol. Its IUPAC name is 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847444
Molecular FormulaC23H28F6N2O5
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)[C@@H]1CN(CC3CC3)C[C@@H]1[C@H]2N1CCOCC1
InChIInChI=1S/C19H26N2O.2C2HF3O2/c1-2-4-16-15(3-1)17-12-20(11-14-5-6-14)13-18(17)19(16)21-7-9-22-10-8-21;2*3-2(4,5)1(6)7/h1-4,14,17-19H,5-13H2;2*(H,6,7)/t17-,18-,19-;;/m0../s1
InChIKeyDKWKKVKQLPZTML-KXJNLPJSSA-N
XLogP3.77
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155847444) is 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)[C@@H]1CN(CC3CC3)C[C@@H]1[C@H]2N1CCOCC1.
What is the InChIKey of 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DKWKKVKQLPZTML-KXJNLPJSSA-N. The full InChI is InChI=1S/C19H26N2O.2C2HF3O2/c1-2-4-16-15(3-1)17-12-20(11-14-5-6-14)13-18(17)19(16)21-7-9-22-10-8-21;2*3-2(4,5)1(6)7/h1-4,14,17-19H,5-13H2;2*(H,6,7)/t17-,18-,19-;;/m0../s1.
What are the key properties of 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).