(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid

C16H24N2O3 — CID 97119130

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1
InChIInChI=1S/C16H24N2O3/c1-12(2)5-7-16(15(19)20)6-4-8-18(11-16)10-14-9-13(3)17-21-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyMYSVASAHBUINFV-MRXNPFEDSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds5

About (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 97119130) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID97119130
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1
InChIInChI=1S/C16H24N2O3/c1-12(2)5-7-16(15(19)20)6-4-8-18(11-16)10-14-9-13(3)17-21-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyMYSVASAHBUINFV-MRXNPFEDSA-N
XLogP3.01
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97132553
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
(1-methylcyclopentyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 134039040
5-(1,4-diazaspiro[5.5]undecan-4-ylmethyl)-3-methyl-1,2-oxazole
CID 64952344
(3S)-2-acetyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97150435
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 115278409
[3-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967309
3-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2-oxazole
CID 71860987

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid (CID 97119130) is (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid is CC(C)=CC[C@]1(C(=O)O)CCCN(Cc2cc(C)no2)C1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MYSVASAHBUINFV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)5-7-16(15(19)20)6-4-8-18(11-16)10-14-9-13(3)17-21-14/h5,9H,4,6-8,10-11H2,1-3H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).