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

C18H28FN3O3 — CID 154637536

IUPACtert-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)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3/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/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23)/b13-9+
InChIKeyACPKKENGOXBSPO-UKTHLTGXSA-N
MW353.44 g/mol
LogP3.39
Rot. Bonds5

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

tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637536) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637536
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Nametert-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)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28FN3O3/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/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23)/b13-9+
InChIKeyACPKKENGOXBSPO-UKTHLTGXSA-N
XLogP3.39
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-ethylpyrrole-3-carboxamide
CID 154637350
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
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637536) is tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for 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)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is ACPKKENGOXBSPO-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H28FN3O3/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/h7-9,12H,10-11H2,1-6H3,(H,20,24)(H,21,23)/b13-9+.
What are the key properties of tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 353.44 g/mol, XLogP of 3.39, 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-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).