[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid

C10H12FN3O3 — CID 166783822

IUPAC[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESNC(=O)c1ccn(CC(=CF)CNC(=O)O)c1
InChIInChI=1S/C10H12FN3O3/c11-3-7(4-13-10(16)17)5-14-2-1-8(6-14)9(12)15/h1-3,6,13H,4-5H2,(H2,12,15)(H,16,17)
InChIKeyDEMNWBVPPSFPGA-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.71
Rot. Bonds5

About [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid

[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 166783822) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID166783822
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESNC(=O)c1ccn(CC(=CF)CNC(=O)O)c1
InChIInChI=1S/C10H12FN3O3/c11-3-7(4-13-10(16)17)5-14-2-1-8(6-14)9(12)15/h1-3,6,13H,4-5H2,(H2,12,15)(H,16,17)
InChIKeyDEMNWBVPPSFPGA-UHFFFAOYSA-N
XLogP0.71
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 166783822) is [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid is NC(=O)c1ccn(CC(=CF)CNC(=O)O)c1.
What is the InChIKey of [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is DEMNWBVPPSFPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c11-3-7(4-13-10(16)17)5-14-2-1-8(6-14)9(12)15/h1-3,6,13H,4-5H2,(H2,12,15)(H,16,17).
What are the key properties of [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
[2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 241.22 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 166783822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).