(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate

C22H30F4N6O3 — CID 87924201

IUPAC(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C22H30F4N6O3/c1-20(2,3)32(19(34)35)12-15(29-7-9-30(10-8-29)18-27-5-4-6-28-18)11-16(32)17(33)31-13-21(23,24)22(25,26)14-31/h4-6,15-16H,7-14H2,1-3H3/t15-,16-,32?/m0/s1
InChIKeyIEULYGFFRZGLTD-KSKSGFSYSA-N
MW502.51 g/mol
LogP0.81
Rot. Bonds3

About (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate

(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 87924201) has the molecular formula C22H30F4N6O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID87924201
Molecular FormulaC22H30F4N6O3
Molecular Weight502.51 g/mol
Exact Mass502.23
IUPAC Name(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C22H30F4N6O3/c1-20(2,3)32(19(34)35)12-15(29-7-9-30(10-8-29)18-27-5-4-6-28-18)11-16(32)17(33)31-13-21(23,24)22(25,26)14-31/h4-6,15-16H,7-14H2,1-3H3/t15-,16-,32?/m0/s1
InChIKeyIEULYGFFRZGLTD-KSKSGFSYSA-N
XLogP0.81
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate (CID 87924201) is (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is IEULYGFFRZGLTD-KSKSGFSYSA-N. The full InChI is InChI=1S/C22H30F4N6O3/c1-20(2,3)32(19(34)35)12-15(29-7-9-30(10-8-29)18-27-5-4-6-28-18)11-16(32)17(33)31-13-21(23,24)22(25,26)14-31/h4-6,15-16H,7-14H2,1-3H3/t15-,16-,32?/m0/s1.
What are the key properties of (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate?
(2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 502.51 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87924201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).