tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C17H21FN2O3 — CID 70641793

IUPACtert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(22)20-10-13-8-14(20)15(21)19(13)9-11-5-4-6-12(18)7-11/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyYGSGVEHRRZCNCN-KBPBESRZSA-N
MW320.36 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70641793) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70641793
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Nametert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H21FN2O3/c1-17(2,3)23-16(22)20-10-13-8-14(20)15(21)19(13)9-11-5-4-6-12(18)7-11/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyYGSGVEHRRZCNCN-KBPBESRZSA-N
XLogP2.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(3-fluorophenyl)methyl]-6-oxo-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepine-1-carboxylate
CID 178143440
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 84813116
tert-butyl N-[1-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70323187
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
(1S,3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253218
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
(2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253162
(2S)-1-[(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253920
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 70641793) is tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YGSGVEHRRZCNCN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-17(2,3)23-16(22)20-10-13-8-14(20)15(21)19(13)9-11-5-4-6-12(18)7-11/h4-7,13-14H,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70641793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).