[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C19H21FN4O4 — CID 161293595

IUPAC[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(OC)nc3)C2)c1F
InChIInChI=1S/C19H21FN4O4/c1-26-17-6-5-13(8-23-17)28-14-9-24(10-14)15-4-2-3-12(19(15)20)11-27-18(25)7-16(21)22/h2-6,8,14H,7,9-11H2,1H3,(H3,21,22)
InChIKeyVGRKERRUXNAVRE-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.87
Rot. Bonds8

About [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 161293595) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID161293595
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(OC)nc3)C2)c1F
InChIInChI=1S/C19H21FN4O4/c1-26-17-6-5-13(8-23-17)28-14-9-24(10-14)15-4-2-3-12(19(15)20)11-27-18(25)7-16(21)22/h2-6,8,14H,7,9-11H2,1H3,(H3,21,22)
InChIKeyVGRKERRUXNAVRE-UHFFFAOYSA-N
XLogP1.87
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.87
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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Related Compounds

[2-fluoro-3-[3-[[6-(methoxymethyl)-3-pyridinyl]oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819762
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl N-methylcarbamate
CID 129045925
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158948301
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 161293595) is [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CC(Oc3ccc(OC)nc3)C2)c1F.
What is the InChIKey of [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is VGRKERRUXNAVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4/c1-26-17-6-5-13(8-23-17)28-14-9-24(10-14)15-4-2-3-12(19(15)20)11-27-18(25)7-16(21)22/h2-6,8,14H,7,9-11H2,1H3,(H3,21,22).
What are the key properties of [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 388.40 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 161293595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).