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

C10H12FN3O3 — CID 166783820

IUPAC[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESNC(=O)c1ccn(C/C(=C/F)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)/b7-3+
InChIKeyDEMNWBVPPSFPGA-XVNBXDOJSA-N
MW241.22 g/mol
LogP0.71
Rot. Bonds5

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

[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 166783820) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID166783820
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESNC(=O)c1ccn(C/C(=C/F)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)/b7-3+
InChIKeyDEMNWBVPPSFPGA-XVNBXDOJSA-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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Related Compounds

1H-pyrrole-3-carboxamide
CID 19067979
N,N-dimethyl-1H-pyrrole-3-carboxamide
CID 23057984
N-carbethoxy-3-formylpyrrole
CID 12825643
1-(Trifluoromethyl)pyrrole-3-carboxamide
CID 17998073
4-(difluoromethyl)-N,1-dimethylpyrrole-3-carboxamide
CID 60084262
5-fluoro-1H-pyrrole-3-carboxamide
CID 67965401
N-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 68517955
4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
CID 91345504
N-(2-fluoro-2-prop-1-en-2-ylpent-3-enyl)-1-(6-methylideneocta-2,4-dien-4-yl)pyrrole-3-carboxamide
CID 123218133
N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
CID 127008680
N-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-methylpyrrole-3-carboxamide
CID 140457084
N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1H-pyrrole-3-carboxamide
CID 141125916

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 166783820) is [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid is NC(=O)c1ccn(C/C(=C/F)CNC(=O)O)c1.
What is the InChIKey of [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is DEMNWBVPPSFPGA-XVNBXDOJSA-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)/b7-3+.
What are the key properties of [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-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 [(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 166783820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).