methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate

C16H20N2O4 — CID 97254802

IUPACmethyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H20N2O4/c1-22-16(21)13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(17)20/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,17,20)/t12-/m0/s1
InChIKeyQTHVPMNRRLDALC-LBPRGKRZSA-N
MW304.35 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate

methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate (PubChem CID 97254802) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
PubChem CID97254802
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H20N2O4/c1-22-16(21)13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(17)20/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,17,20)/t12-/m0/s1
InChIKeyQTHVPMNRRLDALC-LBPRGKRZSA-N
XLogP0.74
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
(3S)-1-N-[2-(methoxymethyl)phenyl]piperidine-1,3-dicarboxamide
CID 172675108
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601679
(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
methyl 3-(3-carbamoylpiperidin-1-yl)-3-oxopropanoate
CID 134069304
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
(3S)-1-[2-(1,3-benzothiazol-7-yl)acetyl]piperidine-3-carboxamide
CID 172908629
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate?
The IUPAC name of methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate (CID 97254802) is methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate is COC(=O)c1ccccc1CC(=O)N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate?
The InChIKey is QTHVPMNRRLDALC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-16(21)13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(17)20/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,17,20)/t12-/m0/s1.
What are the key properties of methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate?
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 304.35 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 97254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).