[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C21H29FN4O4 — CID 157280624

IUPAC[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)[C@@H](C)C2)c1F
InChIInChI=1S/C21H29FN4O4/c1-14-12-25(7-8-26(14)21(28)15-5-9-29-10-6-15)17-4-2-3-16(20(17)22)13-30-19(27)11-18(23)24/h2-4,14-15H,5-13H2,1H3,(H3,23,24)/t14-/m0/s1
InChIKeyAZPUNNJQPIUFGF-AWEZNQCLSA-N
MW420.49 g/mol
LogP1.66
Rot. Bonds6

About [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 157280624) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID157280624
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)[C@@H](C)C2)c1F
InChIInChI=1S/C21H29FN4O4/c1-14-12-25(7-8-26(14)21(28)15-5-9-29-10-6-15)17-4-2-3-16(20(17)22)13-30-19(27)11-18(23)24/h2-4,14-15H,5-13H2,1H3,(H3,23,24)/t14-/m0/s1
InChIKeyAZPUNNJQPIUFGF-AWEZNQCLSA-N
XLogP1.66
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate with MolForge

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Related Compounds

[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[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-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[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
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 159996993
[2-fluoro-3-[3-[(6-methoxy-3-pyridinyl)oxy]azetidin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 161293595

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 157280624) is [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)[C@@H](C)C2)c1F.
What is the InChIKey of [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is AZPUNNJQPIUFGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-14-12-25(7-8-26(14)21(28)15-5-9-29-10-6-15)17-4-2-3-16(20(17)22)13-30-19(27)11-18(23)24/h2-4,14-15H,5-13H2,1H3,(H3,23,24)/t14-/m0/s1.
What are the key properties of [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 420.49 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 157280624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).