tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C22H28FN3O5 — CID 20771012

IUPACtert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)OC(C)(C)C)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN3O5/c1-12(27)24-8-14-9-26(21(29)30-14)13-5-6-18(17(23)7-13)25-10-15-16(11-25)19(15)20(28)31-22(2,3)4/h5-7,14-16,19H,8-11H2,1-4H3,(H,24,27)
InChIKeyKOLXSSWMYJUWPQ-UHFFFAOYSA-N
MW433.48 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 20771012) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID20771012
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Nametert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)OC(C)(C)C)c(F)c2)C(=O)O1
InChIInChI=1S/C22H28FN3O5/c1-12(27)24-8-14-9-26(21(29)30-14)13-5-6-18(17(23)7-13)25-10-15-16(11-25)19(15)20(28)31-22(2,3)4/h5-7,14-16,19H,8-11H2,1-4H3,(H,24,27)
InChIKeyKOLXSSWMYJUWPQ-UHFFFAOYSA-N
XLogP2.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010
tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate
CID 10142665
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 20771012) is tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CC(=O)NCC1CN(c2ccc(N3CC4C(C3)C4C(=O)OC(C)(C)C)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is KOLXSSWMYJUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-12(27)24-8-14-9-26(21(29)30-14)13-5-6-18(17(23)7-13)25-10-15-16(11-25)19(15)20(28)31-22(2,3)4/h5-7,14-16,19H,8-11H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 20771012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).