benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate

C22H31FN2O3 — CID 176799798

IUPACbenzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate
SMILESCCCC(=O)CN1CC(F)(CC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H31FN2O3/c1-2-6-20(26)14-24-16-22(23,17-24)13-18-9-11-25(12-10-18)21(27)28-15-19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-17H2,1H3
InChIKeyKLOPPLSOMIUKAR-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.82
Rot. Bonds8

About benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 176799798) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID176799798
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Namebenzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate
SMILESCCCC(=O)CN1CC(F)(CC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H31FN2O3/c1-2-6-20(26)14-24-16-22(23,17-24)13-18-9-11-25(12-10-18)21(27)28-15-19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-17H2,1H3
InChIKeyKLOPPLSOMIUKAR-UHFFFAOYSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate (CID 176799798) is benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate is CCCC(=O)CN1CC(F)(CC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is KLOPPLSOMIUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-2-6-20(26)14-24-16-22(23,17-24)13-18-9-11-25(12-10-18)21(27)28-15-19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-17H2,1H3.
What are the key properties of benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 390.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-fluoro-1-(2-oxopentyl)azetidin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176799798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).