tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate

C26H30ClN3O6 — CID 59485677

IUPACtert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1cccc([C@H]2[C@H](CN3CCN(C(=O)OC(C)(C)C)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30ClN3O6/c1-26(2,3)36-24(32)29-13-12-28(22(31)16-29)15-21-23(17-6-5-7-20(14-17)34-4)30(25(33)35-21)19-10-8-18(27)9-11-19/h5-11,14,21,23H,12-13,15-16H2,1-4H3/t21-,23-/m0/s1
InChIKeyANGMWUPIYYXGOX-GMAHTHKFSA-N
MW515.99 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 59485677) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
PubChem CID59485677
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Nametert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1cccc([C@H]2[C@H](CN3CCN(C(=O)OC(C)(C)C)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H30ClN3O6/c1-26(2,3)36-24(32)29-13-12-28(22(31)16-29)15-21-23(17-6-5-7-20(14-17)34-4)30(25(33)35-21)19-10-8-18(27)9-11-19/h5-11,14,21,23H,12-13,15-16H2,1-4H3/t21-,23-/m0/s1
InChIKeyANGMWUPIYYXGOX-GMAHTHKFSA-N
XLogP4.49
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperidine-4-carboxylate
CID 59485696
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methylimidazol-4-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59485662
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 59485952
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate (CID 59485677) is tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate is COc1cccc([C@H]2[C@H](CN3CCN(C(=O)OC(C)(C)C)CC3=O)OC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is ANGMWUPIYYXGOX-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-26(2,3)36-24(32)29-13-12-28(22(31)16-29)15-21-23(17-6-5-7-20(14-17)34-4)30(25(33)35-21)19-10-8-18(27)9-11-19/h5-11,14,21,23H,12-13,15-16H2,1-4H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 59485677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).