methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C19H28FN3O5 — CID 139307818

IUPACmethyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OC(C)(C)C)CNC(=O)c1ccc(F)nc1
InChIInChI=1S/C19H28FN3O5/c1-19(2,3)28-18(26)21-10-6-5-7-14(17(25)27-4)12-23-16(24)13-8-9-15(20)22-11-13/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,21,26)(H,23,24)
InChIKeyJRXBJWJIVFPJFX-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.43
Rot. Bonds9

About methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 139307818) has the molecular formula C19H28FN3O5 and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID139307818
Molecular FormulaC19H28FN3O5
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Namemethyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OC(C)(C)C)CNC(=O)c1ccc(F)nc1
InChIInChI=1S/C19H28FN3O5/c1-19(2,3)28-18(26)21-10-6-5-7-14(17(25)27-4)12-23-16(24)13-8-9-15(20)22-11-13/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,21,26)(H,23,24)
InChIKeyJRXBJWJIVFPJFX-UHFFFAOYSA-N
XLogP2.43
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
N-(4-aminobutyl)-6-fluoropyridine-3-carboxamide
CID 63978211
6-fluoro-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 63980450
6-fluoro-N-[4-[methyl(propan-2-yl)amino]butyl]pyridine-3-carboxamide
CID 63979376
6-fluoro-N-(2-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 115746110
tert-butyl N-[(5S)-7-chloro-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(6-fluoropyridine-3-carbonyl)amino]-6-oxo-7-(tetrazol-2-yl)heptyl]carbamate;2H-tetrazole
CID 157307581
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
N-[6-(dimethylamino)hexyl]-6-(18F)fluoropyridine-3-carboxamide
CID 154026015
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[[1-(6-fluoropyridine-3-carbonyl)-3-hydroxyazetidin-3-yl]methyl]carbamate
CID 125421874
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 139307818) is methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)C(CCCCNC(=O)OC(C)(C)C)CNC(=O)c1ccc(F)nc1.
What is the InChIKey of methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is JRXBJWJIVFPJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O5/c1-19(2,3)28-18(26)21-10-6-5-7-14(17(25)27-4)12-23-16(24)13-8-9-15(20)22-11-13/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,21,26)(H,23,24).
What are the key properties of methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 397.45 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 139307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).