[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate

C22H25N5O6 — CID 56669588

IUPAC[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N5O6/c28-21(23-16-6-8-18(9-7-16)27(30)31)32-15-20-19(24-22(29)33-20)14-25-10-12-26(13-11-25)17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H,23,28)(H,24,29)/t19-,20-/m1/s1
InChIKeyWFZFTJJOKFQZKB-WOJBJXKFSA-N
MW455.47 g/mol
LogP2.44
Rot. Bonds7

About [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate (PubChem CID 56669588) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate
PubChem CID56669588
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25N5O6/c28-21(23-16-6-8-18(9-7-16)27(30)31)32-15-20-19(24-22(29)33-20)14-25-10-12-26(13-11-25)17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H,23,28)(H,24,29)/t19-,20-/m1/s1
InChIKeyWFZFTJJOKFQZKB-WOJBJXKFSA-N
XLogP2.44
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 56679831
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 56662797
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 4138409
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6706062
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707111
1-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6686505
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707129
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 27173357

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate?
The IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate (CID 56669588) is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate?
The InChIKey is WFZFTJJOKFQZKB-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25N5O6/c28-21(23-16-6-8-18(9-7-16)27(30)31)32-15-20-19(24-22(29)33-20)14-25-10-12-26(13-11-25)17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H,23,28)(H,24,29)/t19-,20-/m1/s1.
What are the key properties of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate?
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate has a molecular weight of 455.47 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 56669588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).