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

C22H39N4O6+ — CID 67653486

IUPACtert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)CCN1CCN(C2C[N+](C)(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H39N4O6/c1-22(2,3)32-20(28)25-10-6-17(7-11-25)26(4)16-18(31-21(26)29)24-14-12-23(13-15-24)9-8-19(27)30-5/h17-18H,6-16H2,1-5H3/q+1
InChIKeyZMNOUWAVVDGYCW-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.49
Rot. Bonds5

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

tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate (PubChem CID 67653486) has the molecular formula C22H39N4O6+ and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate
PubChem CID67653486
Molecular FormulaC22H39N4O6+
Molecular Weight455.58 g/mol
Exact Mass455.29
IUPAC Nametert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)CCN1CCN(C2C[N+](C)(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H39N4O6/c1-22(2,3)32-20(28)25-10-6-17(7-11-25)26(4)16-18(31-21(26)29)24-14-12-23(13-15-24)9-8-19(27)30-5/h17-18H,6-16H2,1-5H3/q+1
InChIKeyZMNOUWAVVDGYCW-UHFFFAOYSA-N
XLogP1.49
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate (CID 67653486) is tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate is COC(=O)CCN1CCN(C2C[N+](C)(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]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate?
The InChIKey is ZMNOUWAVVDGYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N4O6/c1-22(2,3)32-20(28)25-10-6-17(7-11-25)26(4)16-18(31-21(26)29)24-14-12-23(13-15-24)9-8-19(27)30-5/h17-18H,6-16H2,1-5H3/q+1.
What are the key properties of tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 1.49, 5 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]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67653486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).