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

C21H21F6N3O7 — CID 86602282

IUPACbenzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESNc1cnccc1C1(O)CCN(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3.2C2HF3O2/c18-15-10-19-8-6-14(15)17(22)7-9-20(12-17)16(21)23-11-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-6,8,10,22H,7,9,11-12,18H2;2*(H,6,7)
InChIKeyLNYNELHHNFCGSI-UHFFFAOYSA-N
MW541.40 g/mol
LogP3.16
Rot. Bonds3

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

benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86602282) has the molecular formula C21H21F6N3O7 and a molecular weight of 541.40 g/mol. Its IUPAC name is benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebenzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID86602282
Molecular FormulaC21H21F6N3O7
Molecular Weight541.40 g/mol
Exact Mass541.13
IUPAC Namebenzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESNc1cnccc1C1(O)CCN(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3.2C2HF3O2/c18-15-10-19-8-6-14(15)17(22)7-9-20(12-17)16(21)23-11-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-6,8,10,22H,7,9,11-12,18H2;2*(H,6,7)
InChIKeyLNYNELHHNFCGSI-UHFFFAOYSA-N
XLogP3.16
TPSA163.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 86602282) is benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is Nc1cnccc1C1(O)CCN(C(=O)OCc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LNYNELHHNFCGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.2C2HF3O2/c18-15-10-19-8-6-14(15)17(22)7-9-20(12-17)16(21)23-11-13-4-2-1-3-5-13;2*3-2(4,5)1(6)7/h1-6,8,10,22H,7,9,11-12,18H2;2*(H,6,7).
What are the key properties of benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?
benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-amino-4-pyridinyl)-3-hydroxypyrrolidine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86602282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).