3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate

C14H18N2O4 — CID 42205453

IUPAC3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
SMILESNC(=O)C1CC[NH+](COc2cccc(C(=O)[O-])c2)CC1
InChIInChI=1S/C14H18N2O4/c15-13(17)10-4-6-16(7-5-10)9-20-12-3-1-2-11(8-12)14(18)19/h1-3,8,10H,4-7,9H2,(H2,15,17)(H,18,19)
InChIKeyVAVKFTMGMRXJCZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP-1.83
Rot. Bonds5

About 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate

3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate (PubChem CID 42205453) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate.

Molecular Properties

Compound Name3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
PubChem CID42205453
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate
SMILESNC(=O)C1CC[NH+](COc2cccc(C(=O)[O-])c2)CC1
InChIInChI=1S/C14H18N2O4/c15-13(17)10-4-6-16(7-5-10)9-20-12-3-1-2-11(8-12)14(18)19/h1-3,8,10H,4-7,9H2,(H2,15,17)(H,18,19)
InChIKeyVAVKFTMGMRXJCZ-UHFFFAOYSA-N
XLogP-1.83
TPSA96.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-pyrrolidin-1-ium-1-ylpropoxy)benzoate
CID 40801723
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 42181320
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
CID 42302352
3-[[cyclohexyl(ethyl)azaniumyl]methoxy]benzoate
CID 42229881
3-tetradecoxybenzoate
CID 168826216
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
3-[3-[bis(2-methoxyethyl)azaniumyl]propoxy]benzoate
CID 42251859
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
1-[2-(4-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442889
3-[2-(2-chloroanilino)-2-oxoethoxy]benzoate
CID 2229520

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate?
The IUPAC name of 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate (CID 42205453) is 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate.
What is the SMILES notation for 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate?
The canonical SMILES for 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate is NC(=O)C1CC[NH+](COc2cccc(C(=O)[O-])c2)CC1.
What is the InChIKey of 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate?
The InChIKey is VAVKFTMGMRXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-13(17)10-4-6-16(7-5-10)9-20-12-3-1-2-11(8-12)14(18)19/h1-3,8,10H,4-7,9H2,(H2,15,17)(H,18,19).
What are the key properties of 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate?
3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate has a molecular weight of 278.31 g/mol, XLogP of -1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylpiperidin-1-ium-1-yl)methoxy]benzoate is sourced from PubChem (CID 42205453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).