tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate

C31H43FN6O4 — CID 118894460

IUPACtert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C31H43FN6O4/c1-20(34-27-33-14-11-26(35-27)38-29(40)41-19-31(38,5)23-9-10-23)21-7-8-22(25(32)17-21)18-37-15-12-24(13-16-37)36(6)28(39)42-30(2,3)4/h7-8,11,14,17,20,23-24H,9-10,12-13,15-16,18-19H2,1-6H3,(H,33,34,35)/t20-,31+/m0/s1
InChIKeyUVGLBKVHCWBSKU-PKHCJMHPSA-N
MW582.72 g/mol
LogP5.75
Rot. Bonds8

About tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 118894460) has the molecular formula C31H43FN6O4 and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID118894460
Molecular FormulaC31H43FN6O4
Molecular Weight582.72 g/mol
Exact Mass582.33
IUPAC Nametert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C31H43FN6O4/c1-20(34-27-33-14-11-26(35-27)38-29(40)41-19-31(38,5)23-9-10-23)21-7-8-22(25(32)17-21)18-37-15-12-24(13-16-37)36(6)28(39)42-30(2,3)4/h7-8,11,14,17,20,23-24H,9-10,12-13,15-16,18-19H2,1-6H3,(H,33,34,35)/t20-,31+/m0/s1
InChIKeyUVGLBKVHCWBSKU-PKHCJMHPSA-N
XLogP5.75
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate (CID 118894460) is tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate is C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(CN2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is UVGLBKVHCWBSKU-PKHCJMHPSA-N. The full InChI is InChI=1S/C31H43FN6O4/c1-20(34-27-33-14-11-26(35-27)38-29(40)41-19-31(38,5)23-9-10-23)21-7-8-22(25(32)17-21)18-37-15-12-24(13-16-37)36(6)28(39)42-30(2,3)4/h7-8,11,14,17,20,23-24H,9-10,12-13,15-16,18-19H2,1-6H3,(H,33,34,35)/t20-,31+/m0/s1.
What are the key properties of tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 582.72 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 118894460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).