3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C21H21F6N3O7 — CID 87836718

IUPAC3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNc1cnccc1C1(O)CCN(C(=O)O)C1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3.2C2HF3O2/c18-14-11-19-8-6-13(14)17(23)7-9-20(16(21)22)15(17)10-12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-6,8,11,15,23H,7,9-10,18H2,(H,21,22);2*(H,6,7)
InChIKeyHILQKGDFOPEHCX-UHFFFAOYSA-N
MW541.40 g/mol
LogP3.11
Rot. Bonds3

About 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87836718) has the molecular formula C21H21F6N3O7 and a molecular weight of 541.40 g/mol. Its IUPAC name is 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87836718
Molecular FormulaC21H21F6N3O7
Molecular Weight541.40 g/mol
Exact Mass541.13
IUPAC Name3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNc1cnccc1C1(O)CCN(C(=O)O)C1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3.2C2HF3O2/c18-14-11-19-8-6-13(14)17(23)7-9-20(16(21)22)15(17)10-12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-6,8,11,15,23H,7,9-10,18H2,(H,21,22);2*(H,6,7)
InChIKeyHILQKGDFOPEHCX-UHFFFAOYSA-N
XLogP3.11
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 87836718) is 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is Nc1cnccc1C1(O)CCN(C(=O)O)C1Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HILQKGDFOPEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.2C2HF3O2/c18-14-11-19-8-6-13(14)17(23)7-9-20(16(21)22)15(17)10-12-4-2-1-3-5-12;2*3-2(4,5)1(6)7/h1-6,8,11,15,23H,7,9-10,18H2,(H,21,22);2*(H,6,7).
What are the key properties of 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-pyridinyl)-2-benzyl-3-hydroxypyrrolidine-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87836718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).