1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

C31H48F2N6O4 — CID 163991276

IUPAC1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)c1.CC(C)(C)NC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3.C13H20FN3O/c1-17(2,3)21-15(23)14-7-8-22(12-14)11-13(9-19)10-20-16(24)25-18(4,5)6;1-13(2,3)16-12(18)11-4-5-17(9-11)8-10(6-14)7-15/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23);4-6,9H,7-8,15H2,1-3H3,(H,16,18)/b13-9+;10-6+
InChIKeyUAUZYTPGJLYMBF-UOGMNALTSA-N
MW606.76 g/mol
LogP5.22
Rot. Bonds9

About 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate

1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 163991276) has the molecular formula C31H48F2N6O4 and a molecular weight of 606.76 g/mol. Its IUPAC name is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID163991276
Molecular FormulaC31H48F2N6O4
Molecular Weight606.76 g/mol
Exact Mass606.37
IUPAC Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)c1.CC(C)(C)NC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3.C13H20FN3O/c1-17(2,3)21-15(23)14-7-8-22(12-14)11-13(9-19)10-20-16(24)25-18(4,5)6;1-13(2,3)16-12(18)11-4-5-17(9-11)8-10(6-14)7-15/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23);4-6,9H,7-8,15H2,1-3H3,(H,16,18)/b13-9+;10-6+
InChIKeyUAUZYTPGJLYMBF-UOGMNALTSA-N
XLogP5.22
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637536
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-ethylpyrrole-3-carboxamide
CID 154637350
tert-butyl N-[(E)-2-[[5-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate;2-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]pyrazole-3-carboxylic acid;2-methylpropan-2-amine
CID 163758813
tert-butyl N-[(E)-2-[[4-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637385
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
tert-butyl N-[2-(chloromethyl)-3-fluoroprop-2-enyl]carbamate
CID 153388228
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783853
tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
CID 161488929
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 163991276) is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)c1.CC(C)(C)NC(=O)c1ccn(C/C(=C/F)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is UAUZYTPGJLYMBF-UOGMNALTSA-N. The full InChI is InChI=1S/C18H28FN3O3.C13H20FN3O/c1-17(2,3)21-15(23)14-7-8-22(12-14)11-13(9-19)10-20-16(24)25-18(4,5)6;1-13(2,3)16-12(18)11-4-5-17(9-11)8-10(6-14)7-15/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23);4-6,9H,7-8,15H2,1-3H3,(H,16,18)/b13-9+;10-6+.
What are the key properties of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 606.76 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 163991276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).