[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate

C18H24N2O5 — CID 94968318

IUPAC[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c(O)c1C
InChIInChI=1S/C18H24N2O5/c1-10-6-7-14(15(21)11(10)2)18(24)25-12(3)17(23)20-8-4-5-13(9-20)16(19)22/h6-7,12-13,21H,4-5,8-9H2,1-3H3,(H2,19,22)/t12-,13+/m0/s1
InChIKeyGIPKWRAUZBHXOX-QWHCGFSZSA-N
MW348.40 g/mol
LogP1.28
Rot. Bonds4

About [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate

[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate (PubChem CID 94968318) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
PubChem CID94968318
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c(O)c1C
InChIInChI=1S/C18H24N2O5/c1-10-6-7-14(15(21)11(10)2)18(24)25-12(3)17(23)20-8-4-5-13(9-20)16(19)22/h6-7,12-13,21H,4-5,8-9H2,1-3H3,(H2,19,22)/t12-,13+/m0/s1
InChIKeyGIPKWRAUZBHXOX-QWHCGFSZSA-N
XLogP1.28
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate with MolForge

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Related Compounds

[(2R)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate
CID 99814130
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxamide
CID 94164900
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 47011640
ethyl (3R)-1-[(2S)-2-(2-amino-5-fluoro-3-methylbenzoyl)oxypropanoyl]piperidine-3-carboxylate
CID 94820306
1-(2-sulfanylpropanoyl)piperidine-3-carboxamide
CID 107019311
(3R)-1-[(2R)-2-(3,5-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95167870
trans-[(2S)-1-[(3S)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] (1R,2R)-2-(2-fluorophenyl)cyclopropane-1-carboxylate
CID 124735989
1-(2-chloropropanoyl)piperidine-3-carboxamide
CID 24691104
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-amino-3-methylbenzoate
CID 60730477
(3S)-1-[(2R)-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanoyl]piperidine-3-carboxamide
CID 97003287
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
1-(2-hydroxy-4-methylbenzoyl)piperidine-3-carboxamide
CID 43176610

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate?
The IUPAC name of [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate (CID 94968318) is [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate?
The canonical SMILES for [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c(O)c1C.
What is the InChIKey of [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate?
The InChIKey is GIPKWRAUZBHXOX-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-10-6-7-14(15(21)11(10)2)18(24)25-12(3)17(23)20-8-4-5-13(9-20)16(19)22/h6-7,12-13,21H,4-5,8-9H2,1-3H3,(H2,19,22)/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate?
[(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate has a molecular weight of 348.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3R)-3-carbamoylpiperidin-1-yl]-1-oxopropan-2-yl] 2-hydroxy-3,4-dimethylbenzoate is sourced from PubChem (CID 94968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).