4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid

C15H16N2O4 — CID 129116027

IUPAC4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
SMILESN#CC1(COC(=O)c2ccccc2)CCN(C(=O)O)CC1
InChIInChI=1S/C15H16N2O4/c16-10-15(6-8-17(9-7-15)14(19)20)11-21-13(18)12-4-2-1-3-5-12/h1-5H,6-9,11H2,(H,19,20)
InChIKeyAYBLWYHZQRRFBG-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.13
Rot. Bonds3

About 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid

4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid (PubChem CID 129116027) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
PubChem CID129116027
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid
SMILESN#CC1(COC(=O)c2ccccc2)CCN(C(=O)O)CC1
InChIInChI=1S/C15H16N2O4/c16-10-15(6-8-17(9-7-15)14(19)20)11-21-13(18)12-4-2-1-3-5-12/h1-5H,6-9,11H2,(H,19,20)
InChIKeyAYBLWYHZQRRFBG-UHFFFAOYSA-N
XLogP2.13
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(4-cyanooxan-4-yl)methyl 5-phenylpyridine-3-carboxylate
CID 75518661
4-cyano-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylic acid
CID 118238467
(1-cyanocyclopropyl)methyl carbamate
CID 141209968
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
1-benzoyl-4-hydroxypiperidine-4-carbonitrile
CID 13284424
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
9H-fluoren-9-ylmethyl 3-cyano-3-ethylpyrrolidine-1-carboxylate
CID 172529157
4-cyano-N-methyl-4-(2-phenylethyl)piperidine-1-carboxamide
CID 123692177
2-cyanatoethyl benzoate
CID 126625512
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482

Frequently Asked Questions

What is the IUPAC name of 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid?
The IUPAC name of 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid (CID 129116027) is 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid?
The canonical SMILES for 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid is N#CC1(COC(=O)c2ccccc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid?
The InChIKey is AYBLWYHZQRRFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-10-15(6-8-17(9-7-15)14(19)20)11-21-13(18)12-4-2-1-3-5-12/h1-5H,6-9,11H2,(H,19,20).
What are the key properties of 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid?
4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzoyloxymethyl)-4-cyanopiperidine-1-carboxylic acid is sourced from PubChem (CID 129116027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).