methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate

C16H28N2O3 — CID 79037659

IUPACmethyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(=O)N2CCCCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-21-16(20)14-8-7-9-17(12-14)13-15(19)18-10-5-3-2-4-6-11-18/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyWUXGREVLMMBVEZ-AWEZNQCLSA-N
MW296.41 g/mol
LogP1.66
Rot. Bonds3

About methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 79037659) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID79037659
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CC(=O)N2CCCCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-21-16(20)14-8-7-9-17(12-14)13-15(19)18-10-5-3-2-4-6-11-18/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyWUXGREVLMMBVEZ-AWEZNQCLSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 63844591
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 53421319
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylate
CID 112730542
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-[2-(2-acetylhydrazinyl)-2-oxoethyl]piperidine-3-carboxylate
CID 79047605
methyl (3S)-1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 79046631
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
1-(azepan-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918785
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
1-(azocan-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107226024

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate (CID 79037659) is methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CC(=O)N2CCCCCCC2)C1.
What is the InChIKey of methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is WUXGREVLMMBVEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-21-16(20)14-8-7-9-17(12-14)13-15(19)18-10-5-3-2-4-6-11-18/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 79037659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).