tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate

C21H31N5O5 — CID 96538336

IUPACtert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N5O5/c1-21(2,3)31-19(28)22-13-17-14-24(4)8-9-25(17)18(27)23-15-6-5-7-16(12-15)26-10-11-30-20(26)29/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,22,28)(H,23,27)/t17-/m0/s1
InChIKeyXZARIVRHRJKGDL-KRWDZBQOSA-N
MW433.51 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate (PubChem CID 96538336) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate
PubChem CID96538336
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Nametert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31N5O5/c1-21(2,3)31-19(28)22-13-17-14-24(4)8-9-25(17)18(27)23-15-6-5-7-16(12-15)26-10-11-30-20(26)29/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,22,28)(H,23,27)/t17-/m0/s1
InChIKeyXZARIVRHRJKGDL-KRWDZBQOSA-N
XLogP2.32
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate (CID 96538336) is tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate is CN1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)[C@@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The InChIKey is XZARIVRHRJKGDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-21(2,3)31-19(28)22-13-17-14-24(4)8-9-25(17)18(27)23-15-6-5-7-16(12-15)26-10-11-30-20(26)29/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,22,28)(H,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-4-methyl-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamoyl]piperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 96538336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).