tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate

C14H20FN3O3 — CID 154637490

IUPACtert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1ccc(C(N)=O)c1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-13(20)17-7-10(6-15)8-18-5-4-11(9-18)12(16)19/h4-6,9H,7-8H2,1-3H3,(H2,16,19)(H,17,20)/b10-6+
InChIKeyMPWUMGSTPHGDGD-UXBLZVDNSA-N
MW297.33 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637490) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637490
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1ccc(C(N)=O)c1
InChIInChI=1S/C14H20FN3O3/c1-14(2,3)21-13(20)17-7-10(6-15)8-18-5-4-11(9-18)12(16)19/h4-6,9H,7-8H2,1-3H3,(H2,16,19)(H,17,20)/b10-6+
InChIKeyMPWUMGSTPHGDGD-UXBLZVDNSA-N
XLogP1.97
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637490) is tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cn1ccc(C(N)=O)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is MPWUMGSTPHGDGD-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-14(2,3)21-13(20)17-7-10(6-15)8-18-5-4-11(9-18)12(16)19/h4-6,9H,7-8H2,1-3H3,(H2,16,19)(H,17,20)/b10-6+.
What are the key properties of tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 297.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).