tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate

C20H32FN5O4 — CID 70891592

IUPACtert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
SMILESCCN(CCN(NC)C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN)OC2=O)cc1F
InChIInChI=1S/C20H32FN5O4/c1-6-24(9-10-26(23-5)19(28)30-20(2,3)4)17-8-7-14(11-16(17)21)25-13-15(12-22)29-18(25)27/h7-8,11,15,23H,6,9-10,12-13,22H2,1-5H3/t15-/m0/s1
InChIKeyKOTTXROJAWOQQB-HNNXBMFYSA-N
MW425.51 g/mol
LogP2.31
Rot. Bonds8

About tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate

tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate (PubChem CID 70891592) has the molecular formula C20H32FN5O4 and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
PubChem CID70891592
Molecular FormulaC20H32FN5O4
Molecular Weight425.51 g/mol
Exact Mass425.24
IUPAC Nametert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
SMILESCCN(CCN(NC)C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN)OC2=O)cc1F
InChIInChI=1S/C20H32FN5O4/c1-6-24(9-10-26(23-5)19(28)30-20(2,3)4)17-8-7-14(11-16(17)21)25-13-15(12-22)29-18(25)27/h7-8,11,15,23H,6,9-10,12-13,22H2,1-5H3/t15-/m0/s1
InChIKeyKOTTXROJAWOQQB-HNNXBMFYSA-N
XLogP2.31
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.31
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89217889
tert-butyl N-[2-[N-(2-aminoethyl)-4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamate
CID 59531555
3-[4-[2-ethoxyethyl(ethyl)amino]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 90898439
N-[[(5S)-3-[4-[ethyl-[2-[methylamino-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043923
tert-butyl N-[2-fluoro-4-[(5R)-5-(isothiocyanatomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-methylcarbamate
CID 142967147
[3-[4-[ethyl(2-propan-2-yloxyethyl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylphosphinous acid
CID 91354985
2-[[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethylamino]-methylamino]-2-oxoacetic acid
CID 71043870
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethoxy]-2-(3-fluoropropylamino)-N-methylacetamide
CID 89067456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate is CCN(CCN(NC)C(=O)OC(C)(C)C)c1ccc(N2C[C@H](CN)OC2=O)cc1F.
What is the InChIKey of tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate?
The InChIKey is KOTTXROJAWOQQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32FN5O4/c1-6-24(9-10-26(23-5)19(28)30-20(2,3)4)17-8-7-14(11-16(17)21)25-13-15(12-22)29-18(25)27/h7-8,11,15,23H,6,9-10,12-13,22H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate?
tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate has a molecular weight of 425.51 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate is sourced from PubChem (CID 70891592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).