(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one

C19H27NO5 — CID 170673567

IUPAC(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C19H27NO5/c1-12(19(22)20-9-7-6-8-15(20)13(2)21)14-10-16(23-3)18(25-5)17(11-14)24-4/h10-12,15H,6-9H2,1-5H3/t12-,15-/m0/s1
InChIKeyLTXCBEJIQUFMGC-WFASDCNBSA-N
MW349.43 g/mol
LogP2.79
Rot. Bonds6

About (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one

(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 170673567) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID170673567
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C19H27NO5/c1-12(19(22)20-9-7-6-8-15(20)13(2)21)14-10-16(23-3)18(25-5)17(11-14)24-4/h10-12,15H,6-9H2,1-5H3/t12-,15-/m0/s1
InChIKeyLTXCBEJIQUFMGC-WFASDCNBSA-N
XLogP2.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 70212018
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146233294
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one (CID 170673567) is (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(C)=O)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is LTXCBEJIQUFMGC-WFASDCNBSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12(19(22)20-9-7-6-8-15(20)13(2)21)14-10-16(23-3)18(25-5)17(11-14)24-4/h10-12,15H,6-9H2,1-5H3/t12-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one?
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 170673567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).