tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate

C20H26FN3O3 — CID 143415867

IUPACtert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1CC2C=C1C(=O)N2Cc1cccc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN3O3/c1-13(22-19(26)27-20(2,3)4)10-23-12-16-9-17(23)18(25)24(16)11-14-6-5-7-15(21)8-14/h5-9,13,16H,10-12H2,1-4H3,(H,22,26)/t13-,16?/m0/s1
InChIKeyVYWLQWYHDCCJIS-KNVGNIICSA-N
MW375.44 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate (PubChem CID 143415867) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate
PubChem CID143415867
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate
SMILESC[C@@H](CN1CC2C=C1C(=O)N2Cc1cccc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN3O3/c1-13(22-19(26)27-20(2,3)4)10-23-12-16-9-17(23)18(25)24(16)11-14-6-5-7-15(21)8-14/h5-9,13,16H,10-12H2,1-4H3,(H,22,26)/t13-,16?/m0/s1
InChIKeyVYWLQWYHDCCJIS-KNVGNIICSA-N
XLogP2.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

2(1H)-Pyridinone, 5-ethyl-3-(((2-fluorophenyl)methyl)amino)-6-methyl-
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N-[1-(3-Fluoro-benzyl)-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl]-3-methyl-butyramide
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2-(3-Amino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10250073
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester
CID 10366641
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(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 12005027
Ethyl 4-{2-[(4-fluorobenzyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate (CID 143415867) is tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate is C[C@@H](CN1CC2C=C1C(=O)N2Cc1cccc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate?
The InChIKey is VYWLQWYHDCCJIS-KNVGNIICSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-13(22-19(26)27-20(2,3)4)10-23-12-16-9-17(23)18(25)24(16)11-14-6-5-7-15(21)8-14/h5-9,13,16H,10-12H2,1-4H3,(H,22,26)/t13-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate has a molecular weight of 375.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 143415867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).