(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C17H25NO5 — CID 97120972

IUPAC(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C17H25NO5/c1-12-10-14(13(2)23-12)15(19)18-8-4-6-17(11-18,16(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKKXVAUGYPLSBDI-KRWDZBQOSA-N
MW323.39 g/mol
LogP2.63
Rot. Bonds6

About (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97120972) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97120972
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C17H25NO5/c1-12-10-14(13(2)23-12)15(19)18-8-4-6-17(11-18,16(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
InChIKeyKKXVAUGYPLSBDI-KRWDZBQOSA-N
XLogP2.63
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72895498
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 97128216
(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97132553
1-(2,5-dimethylthiophene-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138048
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97120972) is (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(C)oc2C)C1.
What is the InChIKey of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is KKXVAUGYPLSBDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12-10-14(13(2)23-12)15(19)18-8-4-6-17(11-18,16(20)21)7-5-9-22-3/h10H,4-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97120972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).