methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate

C13H23FN2O2 — CID 123986152

IUPACmethyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(C2CCCNCC2)CC1
InChIInChI=1S/C13H23FN2O2/c1-18-12(17)13(14)5-9-16(10-6-13)11-3-2-7-15-8-4-11/h11,15H,2-10H2,1H3
InChIKeyIPNDRQFGMKOZSY-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.11
Rot. Bonds2

About methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate

methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate (PubChem CID 123986152) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate
PubChem CID123986152
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Namemethyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(C2CCCNCC2)CC1
InChIInChI=1S/C13H23FN2O2/c1-18-12(17)13(14)5-9-16(10-6-13)11-3-2-7-15-8-4-11/h11,15H,2-10H2,1H3
InChIKeyIPNDRQFGMKOZSY-UHFFFAOYSA-N
XLogP1.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl]piperidine-4-carboxylate
CID 58778835
2-Methylpropyl 1-(3-fluoropiperidin-4-yl)piperidine-4-carboxylate
CID 172590623
Methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
CID 60782427
Methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
CID 63382675
Methyl 4-[methyl(piperidin-4-yl)amino]butanoate
CID 20735419
Methyl 4-[(1-methylpiperidin-4-yl)amino]butanoate
CID 43378007
Methyl 4-[3-(2-methylpiperidin-1-yl)propylamino]butanoate
CID 43377866
Methyl 4-[1-(1-ethylpiperidin-4-yl)ethylamino]butanoate
CID 54920421
Methyl 4-[1-(1-propylpiperidin-4-yl)ethylamino]butanoate
CID 54920422
Methyl 4-[(1,2,5-trimethylpiperidin-4-yl)amino]butanoate
CID 54920597
Methyl 4-[piperidin-4-yl(propyl)amino]butanoate
CID 54923740
Methyl 4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]butanoate
CID 55176201

Frequently Asked Questions

What is the IUPAC name of methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate (CID 123986152) is methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate is COC(=O)C1(F)CCN(C2CCCNCC2)CC1.
What is the InChIKey of methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate?
The InChIKey is IPNDRQFGMKOZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-18-12(17)13(14)5-9-16(10-6-13)11-3-2-7-15-8-4-11/h11,15H,2-10H2,1H3.
What are the key properties of methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate?
methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azepan-4-yl)-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 123986152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).