1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid

C13H22N2O4 — CID 115439352

IUPAC1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid
SMILESNCC1(C(=O)N2CCCCC2C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O4/c14-9-13(4-7-19-8-5-13)12(18)15-6-2-1-3-10(15)11(16)17/h10H,1-9,14H2,(H,16,17)
InChIKeyGNFZPOYBLBYLFF-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.21
Rot. Bonds3

About 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid

1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid (PubChem CID 115439352) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid
PubChem CID115439352
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid
SMILESNCC1(C(=O)N2CCCCC2C(=O)O)CCOCC1
InChIInChI=1S/C13H22N2O4/c14-9-13(4-7-19-8-5-13)12(18)15-6-2-1-3-10(15)11(16)17/h10H,1-9,14H2,(H,16,17)
InChIKeyGNFZPOYBLBYLFF-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylate
CID 115439298
(3S)-1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 115439749
[4-(aminomethyl)oxan-4-yl]-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 115439257
[1-[1-(aminomethyl)cyclobutanecarbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 115447990
[4-(aminomethyl)oxan-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 62367937
methyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 113311614
ethyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 115448178
methyl 1-[1-(aminomethyl)cyclohexanecarbonyl]piperidine-2-carboxylate
CID 115437510
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone
CID 120935565
[4-(aminomethyl)oxan-4-yl]-cyclopentylmethanone
CID 116602976
[4-(aminomethyl)oxan-4-yl]-(2,3-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120937073
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(aminomethyl)oxan-4-yl]methanone;hydrochloride
CID 120933101

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid (CID 115439352) is 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid is NCC1(C(=O)N2CCCCC2C(=O)O)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is GNFZPOYBLBYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c14-9-13(4-7-19-8-5-13)12(18)15-6-2-1-3-10(15)11(16)17/h10H,1-9,14H2,(H,16,17).
What are the key properties of 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid?
1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 115439352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).