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

C18H22F3N3O5 — CID 155823525

IUPAC2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1c2ccccc2[C@@H]2CN(CC(=O)O)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3.C2HF3O2/c1-18(2)16(22)17-15-11-6-4-3-5-10(11)12-7-19(8-13(12)15)9-14(20)21;3-2(4,5)1(6)7/h3-6,12-13,15H,7-9H2,1-2H3,(H,17,22)(H,20,21);(H,6,7)/t12-,13-,15-;/m0./s1
InChIKeyVRHUSRNNHPTCHJ-HZPCBCDKSA-N
MW417.38 g/mol
LogP1.75
Rot. Bonds3

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

2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 155823525) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID155823525
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1c2ccccc2[C@@H]2CN(CC(=O)O)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3.C2HF3O2/c1-18(2)16(22)17-15-11-6-4-3-5-10(11)12-7-19(8-13(12)15)9-14(20)21;3-2(4,5)1(6)7/h3-6,12-13,15H,7-9H2,1-2H3,(H,17,22)(H,20,21);(H,6,7)/t12-,13-,15-;/m0./s1
InChIKeyVRHUSRNNHPTCHJ-HZPCBCDKSA-N
XLogP1.75
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 155823525) is 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid is CN(C)C(=O)N[C@H]1c2ccccc2[C@@H]2CN(CC(=O)O)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VRHUSRNNHPTCHJ-HZPCBCDKSA-N. The full InChI is InChI=1S/C16H21N3O3.C2HF3O2/c1-18(2)16(22)17-15-11-6-4-3-5-10(11)12-7-19(8-13(12)15)9-14(20)21;3-2(4,5)1(6)7/h3-6,12-13,15H,7-9H2,1-2H3,(H,17,22)(H,20,21);(H,6,7)/t12-,13-,15-;/m0./s1.
What are the key properties of 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 417.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,8bR)-4-(dimethylcarbamoylamino)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).