tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

C16H22FN3O3 — CID 126615712

IUPACtert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H22FN3O3/c1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4/h5-7,11-12H,8-9H2,1-4H3,(H,18,19,21)
InChIKeySKDKDQKJWZSZSN-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126615712) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126615712
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H22FN3O3/c1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4/h5-7,11-12H,8-9H2,1-4H3,(H,18,19,21)
InChIKeySKDKDQKJWZSZSN-UHFFFAOYSA-N
XLogP2.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (CID 126615712) is tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cccc(NC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SKDKDQKJWZSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-10-6-5-7-13(18-10)19-14(21)12-8-11(17)9-20(12)15(22)23-16(2,3)4/h5-7,11-12H,8-9H2,1-4H3,(H,18,19,21).
What are the key properties of tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126615712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).