[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate

C20H29N3O5 — CID 22078367

IUPAC[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1CCN(CC2CN(c3ccc(N)cc3)C(=O)O2)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)27-16-8-10-22(11-9-16)12-17-13-23(18(24)26-17)15-6-4-14(21)5-7-15/h4-7,16-17H,8-13,21H2,1-3H3
InChIKeyCUQKYTHUALMRLV-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.01
Rot. Bonds4

About [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate

[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate (PubChem CID 22078367) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
PubChem CID22078367
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC1CCN(CC2CN(c3ccc(N)cc3)C(=O)O2)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)27-16-8-10-22(11-9-16)12-17-13-23(18(24)26-17)15-6-4-14(21)5-7-15/h4-7,16-17H,8-13,21H2,1-3H3
InChIKeyCUQKYTHUALMRLV-UHFFFAOYSA-N
XLogP3.01
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 99770604
tert-butyl N-[(3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]pyrrolidin-3-yl]carbamate
CID 100612823
tert-butyl 4-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylate
CID 99646556
tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 54276577
N-[4-[1-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]acetamide
CID 54341034
tert-butyl 4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]piperidine-1-carboxylate
CID 50992297
N-[4-[1-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]-N-methylacetamide
CID 67694725
N-[4-[1-[[(5R)-2-oxo-3-(4-phenylmethoxyphenyl)-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]acetamide
CID 56630797
N-[4-[1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]sulfanylphenyl]acetamide
CID 57143499
N-[4-[1-[[(5S)-3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]-N-methylacetamide;hydrochloride
CID 139652790
N-[4-[1-[[(5S)-3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]-2-methylpropanamide
CID 54016016
1-[[3-[4-[(dimethylamino)methyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylic acid
CID 19439042

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate?
The IUPAC name of [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate (CID 22078367) is [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate.
What is the SMILES notation for [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate?
The canonical SMILES for [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC1CCN(CC2CN(c3ccc(N)cc3)C(=O)O2)CC1.
What is the InChIKey of [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate?
The InChIKey is CUQKYTHUALMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(25)27-16-8-10-22(11-9-16)12-17-13-23(18(24)26-17)15-6-4-14(21)5-7-15/h4-7,16-17H,8-13,21H2,1-3H3.
What are the key properties of [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate?
[1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate has a molecular weight of 391.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-aminophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] tert-butyl carbonate is sourced from PubChem (CID 22078367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).