tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate

C22H38N4O6 — CID 15340895

IUPACtert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)CCN1CCN(CC2CN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H38N4O6/c1-22(2,3)32-20(28)25-9-5-17(6-10-25)26-16-18(31-21(26)29)15-24-13-11-23(12-14-24)8-7-19(27)30-4/h17-18H,5-16H2,1-4H3
InChIKeyMNRDHXBURAGDNL-UHFFFAOYSA-N
MW454.57 g/mol
LogP1.39
Rot. Bonds6

About tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 15340895) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate
PubChem CID15340895
Molecular FormulaC22H38N4O6
Molecular Weight454.57 g/mol
Exact Mass454.28
IUPAC Nametert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)CCN1CCN(CC2CN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H38N4O6/c1-22(2,3)32-20(28)25-9-5-17(6-10-25)26-16-18(31-21(26)29)15-24-13-11-23(12-14-24)8-7-19(27)30-4/h17-18H,5-16H2,1-4H3
InChIKeyMNRDHXBURAGDNL-UHFFFAOYSA-N
XLogP1.39
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate (CID 15340895) is tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate is COC(=O)CCN1CCN(CC2CN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate?
The InChIKey is MNRDHXBURAGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O6/c1-22(2,3)32-20(28)25-9-5-17(6-10-25)26-16-18(31-21(26)29)15-24-13-11-23(12-14-24)8-7-19(27)30-4/h17-18H,5-16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15340895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).