methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate

C17H24FNO4 — CID 70658591

IUPACmethyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate
SMILESCOC(=O)C[C@H](CF)CN(Cc1ccccc1)CC1OC(C)O1
InChIInChI=1S/C17H24FNO4/c1-13-22-17(23-13)12-19(10-14-6-4-3-5-7-14)11-15(9-18)8-16(20)21-2/h3-7,13,15,17H,8-12H2,1-2H3/t13?,15-,17?/m1/s1
InChIKeyDOBGOEDINURRBS-GNHJJJEISA-N
MW325.38 g/mol
LogP2.36
Rot. Bonds9

About methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate

methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate (PubChem CID 70658591) has the molecular formula C17H24FNO4 and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate
PubChem CID70658591
Molecular FormulaC17H24FNO4
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Namemethyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate
SMILESCOC(=O)C[C@H](CF)CN(Cc1ccccc1)CC1OC(C)O1
InChIInChI=1S/C17H24FNO4/c1-13-22-17(23-13)12-19(10-14-6-4-3-5-7-14)11-15(9-18)8-16(20)21-2/h3-7,13,15,17H,8-12H2,1-2H3/t13?,15-,17?/m1/s1
InChIKeyDOBGOEDINURRBS-GNHJJJEISA-N
XLogP2.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate?
The IUPAC name of methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate (CID 70658591) is methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate.
What is the SMILES notation for methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate?
The canonical SMILES for methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate is COC(=O)C[C@H](CF)CN(Cc1ccccc1)CC1OC(C)O1.
What is the InChIKey of methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate?
The InChIKey is DOBGOEDINURRBS-GNHJJJEISA-N. The full InChI is InChI=1S/C17H24FNO4/c1-13-22-17(23-13)12-19(10-14-6-4-3-5-7-14)11-15(9-18)8-16(20)21-2/h3-7,13,15,17H,8-12H2,1-2H3/t13?,15-,17?/m1/s1.
What are the key properties of methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate?
methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate has a molecular weight of 325.38 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[benzyl-[(4-methyl-1,3-dioxetan-2-yl)methyl]amino]methyl]-4-fluorobutanoate is sourced from PubChem (CID 70658591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).