(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid

C15H24N2O4 — CID 97132553

IUPAC(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1
InChIInChI=1S/C15H24N2O4/c1-12-9-13(21-16-12)10-17-7-3-5-15(11-17,14(18)19)6-4-8-20-2/h9H,3-8,10-11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHMIVVWNUUKCHID-HNNXBMFYSA-N
MW296.37 g/mol
LogP2.08
Rot. Bonds7

About (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid

(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 97132553) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID97132553
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1
InChIInChI=1S/C15H24N2O4/c1-12-9-13(21-16-12)10-17-7-3-5-15(11-17,14(18)19)6-4-8-20-2/h9H,3-8,10-11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHMIVVWNUUKCHID-HNNXBMFYSA-N
XLogP2.08
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
(3R)-3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid
CID 97132464
3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 72852523
(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97117561
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3R)-3-(3-methoxypropyl)-1-(2-methyl-4-pyridinyl)piperidine-3-carboxylic acid
CID 97140737
(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
CID 97117701
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid (CID 97132553) is (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1.
What is the InChIKey of (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HMIVVWNUUKCHID-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-12-9-13(21-16-12)10-17-7-3-5-15(11-17,14(18)19)6-4-8-20-2/h9H,3-8,10-11H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).