methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C17H30N6O4 — CID 19071163

IUPACmethyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N6O4/c1-26-15(24)12-21-8-6-20(7-9-21)10-14-11-23(17(25)27-14)13-2-4-22(5-3-13)16(18)19/h13-14H,2-12H2,1H3,(H3,18,19)
InChIKeyONNRQUGRALKCDL-UHFFFAOYSA-N
MW382.47 g/mol
LogP-1.04
Rot. Bonds5

About methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 19071163) has the molecular formula C17H30N6O4 and a molecular weight of 382.47 g/mol. Its IUPAC name is methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID19071163
Molecular FormulaC17H30N6O4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Namemethyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N6O4/c1-26-15(24)12-21-8-6-20(7-9-21)10-14-11-23(17(25)27-14)13-2-4-22(5-3-13)16(18)19/h13-14H,2-12H2,1H3,(H3,18,19)
InChIKeyONNRQUGRALKCDL-UHFFFAOYSA-N
XLogP-1.04
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 19071163) is methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\N)N1CCC(N2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is ONNRQUGRALKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O4/c1-26-15(24)12-21-8-6-20(7-9-21)10-14-11-23(17(25)27-14)13-2-4-22(5-3-13)16(18)19/h13-14H,2-12H2,1H3,(H3,18,19).
What are the key properties of methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 382.47 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).