methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate

C29H37FN6O8 — CID 177200025

IUPACmethyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C29H37FN6O8/c1-28(2,3)42-26(39)34(7)19-14-20(32-22-21(19)33-44-23(22)25(38)41-8)31-17-10-9-12-36(24(17)37)18-11-13-35(15-16(18)30)27(40)43-29(4,5)6/h9-10,12,14,16,18H,11,13,15H2,1-8H3,(H,31,32)/t16-,18+/m0/s1
InChIKeyLDBXPAHTWLYAAQ-FUHWJXTLSA-N
MW616.65 g/mol
LogP4.81
Rot. Bonds5

About methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate

methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 177200025) has the molecular formula C29H37FN6O8 and a molecular weight of 616.65 g/mol. Its IUPAC name is methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
PubChem CID177200025
Molecular FormulaC29H37FN6O8
Molecular Weight616.65 g/mol
Exact Mass616.27
IUPAC Namemethyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C29H37FN6O8/c1-28(2,3)42-26(39)34(7)19-14-20(32-22-21(19)33-44-23(22)25(38)41-8)31-17-10-9-12-36(24(17)37)18-11-13-35(15-16(18)30)27(40)43-29(4,5)6/h9-10,12,14,16,18H,11,13,15H2,1-8H3,(H,31,32)/t16-,18+/m0/s1
InChIKeyLDBXPAHTWLYAAQ-FUHWJXTLSA-N
XLogP4.81
TPSA158.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate (CID 177200025) is methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate is COC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3=O)nc12.
What is the InChIKey of methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is LDBXPAHTWLYAAQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C29H37FN6O8/c1-28(2,3)42-26(39)34(7)19-14-20(32-22-21(19)33-44-23(22)25(38)41-8)31-17-10-9-12-36(24(17)37)18-11-13-35(15-16(18)30)27(40)43-29(4,5)6/h9-10,12,14,16,18H,11,13,15H2,1-8H3,(H,31,32)/t16-,18+/m0/s1.
What are the key properties of methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 616.65 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 177200025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).