tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate

C15H24F2N4O2 — CID 141363152

IUPACtert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate
SMILESCn1nccc1N1CC[C@@H](NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)19-11-6-8-21(10-15(16,17)9-11)12-5-7-18-20(12)4/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)/t11-/m1/s1
InChIKeyHLUUGEPFOMZKRD-LLVKDONJSA-N
MW330.38 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate

tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate (PubChem CID 141363152) has the molecular formula C15H24F2N4O2 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate
PubChem CID141363152
Molecular FormulaC15H24F2N4O2
Molecular Weight330.38 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate
SMILESCn1nccc1N1CC[C@@H](NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)19-11-6-8-21(10-15(16,17)9-11)12-5-7-18-20(12)4/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)/t11-/m1/s1
InChIKeyHLUUGEPFOMZKRD-LLVKDONJSA-N
XLogP2.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate (CID 141363152) is tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate is Cn1nccc1N1CC[C@@H](NC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate?
The InChIKey is HLUUGEPFOMZKRD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24F2N4O2/c1-14(2,3)23-13(22)19-11-6-8-21(10-15(16,17)9-11)12-5-7-18-20(12)4/h5,7,11H,6,8-10H2,1-4H3,(H,19,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate?
tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-6,6-difluoro-1-(2-methylpyrazol-3-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 141363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).