(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide

C16H25FN4O2 — CID 100641694

IUPAC(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2[C@H](C(=O)NCCCF)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)21-13(22)8-12(15(23)18-7-5-6-17)14(21)11-9-19-20(4)10-11/h9-10,12,14H,5-8H2,1-4H3,(H,18,23)/t12-,14+/m1/s1
InChIKeyPGRWIVGFPZWPNK-OCCSQVGLSA-N
MW324.40 g/mol
LogP1.58
Rot. Bonds5

About (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide

(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 100641694) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID100641694
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Name(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2[C@H](C(=O)NCCCF)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)21-13(22)8-12(15(23)18-7-5-6-17)14(21)11-9-19-20(4)10-11/h9-10,12,14H,5-8H2,1-4H3,(H,18,23)/t12-,14+/m1/s1
InChIKeyPGRWIVGFPZWPNK-OCCSQVGLSA-N
XLogP1.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 100641694) is (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide is Cn1cc([C@H]2[C@H](C(=O)NCCCF)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PGRWIVGFPZWPNK-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-16(2,3)21-13(22)8-12(15(23)18-7-5-6-17)14(21)11-9-19-20(4)10-11/h9-10,12,14H,5-8H2,1-4H3,(H,18,23)/t12-,14+/m1/s1.
What are the key properties of (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 324.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-tert-butyl-N-(3-fluoropropyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100641694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).