4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C17H28N2O5 — CID 120542126

IUPAC4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCC(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H28N2O5/c1-2-5-14(20)19-9-4-3-6-13(19)15(21)18-12-17(16(22)23)7-10-24-11-8-17/h13H,2-12H2,1H3,(H,18,21)(H,22,23)
InChIKeyGQZQBUJURMMYAA-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.17
Rot. Bonds6

About 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542126) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542126
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCC(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H28N2O5/c1-2-5-14(20)19-9-4-3-6-13(19)15(21)18-12-17(16(22)23)7-10-24-11-8-17/h13H,2-12H2,1H3,(H,18,21)(H,22,23)
InChIKeyGQZQBUJURMMYAA-UHFFFAOYSA-N
XLogP1.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543085
4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541873
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542866
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
4-[[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541675
3-[(1-butanoylpiperidine-2-carbonyl)amino]butanoic acid
CID 119221180
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
4-[[(2,2-dimethylcyclopentanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107175835

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542126) is 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is CCCC(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GQZQBUJURMMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-2-5-14(20)19-9-4-3-6-13(19)15(21)18-12-17(16(22)23)7-10-24-11-8-17/h13H,2-12H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).