methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate

C22H39N6O6+ — CID 173315925

IUPACmethyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C22H38N6O6/c1-22(2,3)34-20(30)24-19(23)27-8-6-16(7-9-27)28(4)15-17(33-21(28)31)26-12-10-25(11-13-26)14-18(29)32-5/h16-17H,6-15H2,1-5H3,(H-,23,24,30)/p+1
InChIKeyQVXOIEKEDRBDPS-UHFFFAOYSA-O
MW483.59 g/mol
LogP0.62
Rot. Bonds4

About methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate

methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate (PubChem CID 173315925) has the molecular formula C22H39N6O6+ and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate
PubChem CID173315925
Molecular FormulaC22H39N6O6+
Molecular Weight483.59 g/mol
Exact Mass483.29
IUPAC Namemethyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C22H38N6O6/c1-22(2,3)34-20(30)24-19(23)27-8-6-16(7-9-27)28(4)15-17(33-21(28)31)26-12-10-25(11-13-26)14-18(29)32-5/h16-17H,6-15H2,1-5H3,(H-,23,24,30)/p+1
InChIKeyQVXOIEKEDRBDPS-UHFFFAOYSA-O
XLogP0.62
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetic acid
CID 173315979
4-[4-[[3-[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 173250715
4-[4-[[3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 173250672
3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 173250558
3-[4-[[3-[2-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 173250615
ethyl 4-(2-ethoxy-2-oxoethyl)-1-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 173250743
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
methyl 4-[4-[3-[(1-ethylpiperidin-4-yl)methyl]-3-methyl-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]butanoate
CID 67653025
tert-butyl 2-carbamimidoyl-4-[3-[5-[[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]propyl]piperazine-1-carboxylate
CID 19071246
methyl 2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetate
CID 69424198
tert-butyl 4-[4-[2-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]oxyacetyl]piperazin-1-yl]piperidine-1-carboxylate
CID 139782752
tert-butyl 2-[[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]amino]hexanoate
CID 75458656

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate (CID 173315925) is methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC([N+]2(C)CC(N3CCN(CC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate?
The InChIKey is QVXOIEKEDRBDPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H38N6O6/c1-22(2,3)34-20(30)24-19(23)27-8-6-16(7-9-27)28(4)15-17(33-21(28)31)26-12-10-25(11-13-26)14-18(29)32-5/h16-17H,6-15H2,1-5H3,(H-,23,24,30)/p+1.
What are the key properties of methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate?
methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate has a molecular weight of 483.59 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-methyl-3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-oxo-1,3-oxazolidin-3-ium-5-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 173315925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).