(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate

C29H29FN6O7 — CID 10188733

IUPAC(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H29FN6O7/c1-19(37)31-16-24-17-35(29(39)43-24)23-7-8-25(26(30)14-23)21-4-9-27(32-15-21)33-10-12-34(13-11-33)28(38)42-18-20-2-5-22(6-3-20)36(40)41/h2-9,14-15,24H,10-13,16-18H2,1H3,(H,31,37)/t24-/m0/s1
InChIKeyFGFOTISZNQRZDN-DEOSSOPVSA-N
MW592.58 g/mol
LogP3.72
Rot. Bonds8

About (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate

(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 10188733) has the molecular formula C29H29FN6O7 and a molecular weight of 592.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID10188733
Molecular FormulaC29H29FN6O7
Molecular Weight592.58 g/mol
Exact Mass592.21
IUPAC Name(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H29FN6O7/c1-19(37)31-16-24-17-35(29(39)43-24)23-7-8-25(26(30)14-23)21-4-9-27(32-15-21)33-10-12-34(13-11-33)28(38)42-18-20-2-5-22(6-3-20)36(40)41/h2-9,14-15,24H,10-13,16-18H2,1H3,(H,31,37)/t24-/m0/s1
InChIKeyFGFOTISZNQRZDN-DEOSSOPVSA-N
XLogP3.72
TPSA147.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 10188733) is (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)CC4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FGFOTISZNQRZDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29FN6O7/c1-19(37)31-16-24-17-35(29(39)43-24)23-7-8-25(26(30)14-23)21-4-9-27(32-15-21)33-10-12-34(13-11-33)28(38)42-18-20-2-5-22(6-3-20)36(40)41/h2-9,14-15,24H,10-13,16-18H2,1H3,(H,31,37)/t24-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate?
(4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 592.58 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 10188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).