tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate

C19H28FN7O4 — CID 59531555

IUPACtert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCN)c1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)cc1F
InChIInChI=1S/C19H28FN7O4/c1-19(2,3)31-17(28)23-7-9-26(8-6-21)16-5-4-13(10-15(16)20)27-12-14(11-24-25-22)30-18(27)29/h4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,23,28)/t14-/m0/s1
InChIKeyLZGGQGLFDYTXAC-AWEZNQCLSA-N
MW437.48 g/mol
LogP2.75
Rot. Bonds9

About tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate

tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate (PubChem CID 59531555) has the molecular formula C19H28FN7O4 and a molecular weight of 437.48 g/mol. Its IUPAC name is tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
PubChem CID59531555
Molecular FormulaC19H28FN7O4
Molecular Weight437.48 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCN)c1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)cc1F
InChIInChI=1S/C19H28FN7O4/c1-19(2,3)31-17(28)23-7-9-26(8-6-21)16-5-4-13(10-15(16)20)27-12-14(11-24-25-22)30-18(27)29/h4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,23,28)/t14-/m0/s1
InChIKeyLZGGQGLFDYTXAC-AWEZNQCLSA-N
XLogP2.75
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
CID 70891592
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
CID 142967147
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
[3-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylimino-methyliminoazanium
CID 142236789
tert-butyl N-[2-[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 139751877
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
tert-butyl 4-[2-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-6-fluorophenyl]piperazine-1-carboxylate
CID 139799609
[[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 59905901
[[4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoyl]amino]thiourea
CID 22966220
tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 71145958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate (CID 59531555) is tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCN)c1ccc(N2C[C@H](CN=[N+]=[N-])OC2=O)cc1F.
What is the InChIKey of tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate?
The InChIKey is LZGGQGLFDYTXAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN7O4/c1-19(2,3)31-17(28)23-7-9-26(8-6-21)16-5-4-13(10-15(16)20)27-12-14(11-24-25-22)30-18(27)29/h4-5,10,14H,6-9,11-12,21H2,1-3H3,(H,23,28)/t14-/m0/s1.
What are the key properties of tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate?
tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate has a molecular weight of 437.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate is sourced from PubChem (CID 59531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).