tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C18H28FN3O3 — CID 166783942

IUPACtert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C\F)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3/c1-17(2,3)20-15(23)14-7-8-21(12-14)10-13(9-19)11-22(16(24)25)18(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,20,23)(H,24,25)/b13-9+
InChIKeyKBHVNBKXCMSDEL-UKTHLTGXSA-N
MW353.44 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 166783942) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID166783942
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Nametert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C\F)CN(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3/c1-17(2,3)20-15(23)14-7-8-21(12-14)10-13(9-19)11-22(16(24)25)18(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,20,23)(H,24,25)/b13-9+
InChIKeyKBHVNBKXCMSDEL-UKTHLTGXSA-N
XLogP3.65
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 166783942) is tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is CC(C)(C)NC(=O)c1ccn(C/C(=C\F)CN(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is KBHVNBKXCMSDEL-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-17(2,3)20-15(23)14-7-8-21(12-14)10-13(9-19)11-22(16(24)25)18(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,20,23)(H,24,25)/b13-9+.
What are the key properties of tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 353.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 166783942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).