tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C14H20BrFN4O3 — CID 126653982

IUPACtert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C14H20BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)5-9(20)12(21)17-11-6-10(15)19(4)18-11/h6,8-9H,5,7H2,1-4H3,(H,17,18,21)/t8-,9+/m1/s1
InChIKeyMWSGHZHSDAZGBG-BDAKNGLRSA-N
MW391.24 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126653982) has the molecular formula C14H20BrFN4O3 and a molecular weight of 391.24 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126653982
Molecular FormulaC14H20BrFN4O3
Molecular Weight391.24 g/mol
Exact Mass390.07
IUPAC Nametert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C14H20BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)5-9(20)12(21)17-11-6-10(15)19(4)18-11/h6,8-9H,5,7H2,1-4H3,(H,17,18,21)/t8-,9+/m1/s1
InChIKeyMWSGHZHSDAZGBG-BDAKNGLRSA-N
XLogP2.47
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 126653982) is tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is Cn1nc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is MWSGHZHSDAZGBG-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H20BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)5-9(20)12(21)17-11-6-10(15)19(4)18-11/h6,8-9H,5,7H2,1-4H3,(H,17,18,21)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(5-bromo-1-methylpyrazol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126653982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).