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

C21H31FN4O4 — CID 159616821

IUPAC[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)CC2)c1F
InChIInChI=1S/C20H27FN4O4.CH4/c21-19-15(13-29-18(26)12-17(22)23)2-1-3-16(19)24-6-8-25(9-7-24)20(27)14-4-10-28-11-5-14;/h1-3,14H,4-13H2,(H3,22,23);1H4
InChIKeyMNJPXDMEENOGFT-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.91
Rot. Bonds6

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

[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 159616821) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID159616821
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)CC2)c1F
InChIInChI=1S/C20H27FN4O4.CH4/c21-19-15(13-29-18(26)12-17(22)23)2-1-3-16(19)24-6-8-25(9-7-24)20(27)14-4-10-28-11-5-14;/h1-3,14H,4-13H2,(H3,22,23);1H4
InChIKeyMNJPXDMEENOGFT-UHFFFAOYSA-N
XLogP1.91
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.91
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'}

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Related Compounds

[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[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
[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 159996993
[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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 159616821) is [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCOCC3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is MNJPXDMEENOGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4.CH4/c21-19-15(13-29-18(26)12-17(22)23)2-1-3-16(19)24-6-8-25(9-7-24)20(27)14-4-10-28-11-5-14;/h1-3,14H,4-13H2,(H3,22,23);1H4.
What are the key properties of [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 422.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 159616821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).