[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate

C17H22N2O4 — CID 9229141

IUPAC[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-11-6-12(2)8-14(7-11)17(22)23-10-15(20)19-5-3-4-13(9-19)16(18)21/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,21)/t13-/m1/s1
InChIKeyNGFYSXYPLFNECQ-CYBMUJFWSA-N
MW318.37 g/mol
LogP1.18
Rot. Bonds4

About [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 9229141) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID9229141
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)c1
InChIInChI=1S/C17H22N2O4/c1-11-6-12(2)8-14(7-11)17(22)23-10-15(20)19-5-3-4-13(9-19)16(18)21/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,21)/t13-/m1/s1
InChIKeyNGFYSXYPLFNECQ-CYBMUJFWSA-N
XLogP1.18
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202589
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009454
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 9492270
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567751
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201584
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579318

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate (CID 9229141) is [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)c1.
What is the InChIKey of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is NGFYSXYPLFNECQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-6-12(2)8-14(7-11)17(22)23-10-15(20)19-5-3-4-13(9-19)16(18)21/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,21)/t13-/m1/s1.
What are the key properties of [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 318.37 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 9229141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).