(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide

C17H21N3O3 — CID 94482510

IUPAC(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C17H21N3O3/c1-12-2-5-14(17(19)22)10-20(12)16(21)11-23-15-6-3-13(4-7-15)8-9-18/h3-4,6-7,12,14H,2,5,8,10-11H2,1H3,(H2,19,22)/t12-,14+/m1/s1
InChIKeyLKGBBBWJVIIARI-OCCSQVGLSA-N
MW315.37 g/mol
LogP1.24
Rot. Bonds5

About (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide (PubChem CID 94482510) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide
PubChem CID94482510
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C17H21N3O3/c1-12-2-5-14(17(19)22)10-20(12)16(21)11-23-15-6-3-13(4-7-15)8-9-18/h3-4,6-7,12,14H,2,5,8,10-11H2,1H3,(H2,19,22)/t12-,14+/m1/s1
InChIKeyLKGBBBWJVIIARI-OCCSQVGLSA-N
XLogP1.24
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-1-[3-(4-ethoxyphenyl)propanoyl]-6-methylpiperidine-3-carboxamide
CID 95584899
(3S,6S)-1-[2-(2-ethylphenoxy)acetyl]-6-methylpiperidine-3-carboxamide
CID 94809382
(3R,6R)-1-[2-(2-fluorophenoxy)acetyl]-6-methylpiperidine-3-carboxamide
CID 94482779
(3R,6R)-1-[5-(4-methoxyphenyl)pentanoyl]-6-methylpiperidine-3-carboxamide
CID 95584894
(3R,6R)-1-[2-(2,5-dichlorophenoxy)acetyl]-6-methylpiperidine-3-carboxamide
CID 94472229
2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 95292715
(3R,6S)-1-[2-(4-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 94200570
(3S,6R)-6-methyl-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94200571
1-(3-aminopropanoyl)-6-methylpiperidine-3-carboxamide;hydrochloride
CID 119291566
(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820120
(3S,6R)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820119
1-(5-chloropentanoyl)-6-methylpiperidine-3-carboxamide
CID 54875909

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide (CID 94482510) is (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1.
What is the InChIKey of (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is LKGBBBWJVIIARI-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-2-5-14(17(19)22)10-20(12)16(21)11-23-15-6-3-13(4-7-15)8-9-18/h3-4,6-7,12,14H,2,5,8,10-11H2,1H3,(H2,19,22)/t12-,14+/m1/s1.
What are the key properties of (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94482510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).