tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate

C20H28FN3O4 — CID 143416353

IUPACtert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate
SMILESCOC(N(C)C(=O)OC(C)(C)C)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(26)22(4)18(27-5)24-12-15-10-16(24)17(25)23(15)11-13-7-6-8-14(21)9-13/h6-9,15-16,18H,10-12H2,1-5H3/t15-,16-,18?/m0/s1
InChIKeyZPMXRGILVJNNRE-MZQXSQAVSA-N
MW393.46 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate

tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate (PubChem CID 143416353) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate
PubChem CID143416353
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate
SMILESCOC(N(C)C(=O)OC(C)(C)C)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H28FN3O4/c1-20(2,3)28-19(26)22(4)18(27-5)24-12-15-10-16(24)17(25)23(15)11-13-7-6-8-14(21)9-13/h6-9,15-16,18H,10-12H2,1-5H3/t15-,16-,18?/m0/s1
InChIKeyZPMXRGILVJNNRE-MZQXSQAVSA-N
XLogP2.41
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate (CID 143416353) is tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate is COC(N(C)C(=O)OC(C)(C)C)N1C[C@@H]2C[C@H]1C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate?
The InChIKey is ZPMXRGILVJNNRE-MZQXSQAVSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-20(2,3)28-19(26)22(4)18(27-5)24-12-15-10-16(24)17(25)23(15)11-13-7-6-8-14(21)9-13/h6-9,15-16,18H,10-12H2,1-5H3/t15-,16-,18?/m0/s1.
What are the key properties of tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate?
tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate has a molecular weight of 393.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methoxymethyl]-N-methylcarbamate is sourced from PubChem (CID 143416353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).