[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate

C21H27N3O7 — CID 57214552

IUPAC[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCN(C(=O)C(O)OC(C)=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H27N3O7/c1-13(25)22-11-18-12-24(21(29)31-18)17-5-3-15(4-6-17)16-7-9-23(10-8-16)19(27)20(28)30-14(2)26/h3-6,16,18,20,28H,7-12H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyXXGMIAZZDYBZAS-LROBGIAVSA-N
MW433.46 g/mol
LogP0.74
Rot. Bonds6

About [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate

[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate (PubChem CID 57214552) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate
PubChem CID57214552
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCN(C(=O)C(O)OC(C)=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H27N3O7/c1-13(25)22-11-18-12-24(21(29)31-18)17-5-3-15(4-6-17)16-7-9-23(10-8-16)19(27)20(28)30-14(2)26/h3-6,16,18,20,28H,7-12H2,1-2H3,(H,22,25)/t18-,20?/m0/s1
InChIKeyXXGMIAZZDYBZAS-LROBGIAVSA-N
XLogP0.74
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88572518
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
N-[[(5S)-3-[4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69311943
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 23371834
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
ethyl 4-[4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-1-carboxylate
CID 86749980
N-[[(5R)-3-(4-butylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54256476
N-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate (CID 57214552) is [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate is CC(=O)NC[C@H]1CN(c2ccc(C3CCN(C(=O)C(O)OC(C)=O)CC3)cc2)C(=O)O1.
What is the InChIKey of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate?
The InChIKey is XXGMIAZZDYBZAS-LROBGIAVSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-13(25)22-11-18-12-24(21(29)31-18)17-5-3-15(4-6-17)16-7-9-23(10-8-16)19(27)20(28)30-14(2)26/h3-6,16,18,20,28H,7-12H2,1-2H3,(H,22,25)/t18-,20?/m0/s1.
What are the key properties of [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate?
[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate has a molecular weight of 433.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate is sourced from PubChem (CID 57214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).