(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid

C14H23NO3S — CID 97140635

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC[C@](CC=C(C)C)(C(=O)O)C1
InChIInChI=1S/C14H23NO3S/c1-11(2)5-7-14(13(17)18)6-4-8-15(10-14)12(16)9-19-3/h5H,4,6-10H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyHZZWUAWUNQSPOY-CQSZACIVSA-N
MW285.41 g/mol
LogP2.40
Rot. Bonds5

About (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 97140635) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID97140635
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC[C@](CC=C(C)C)(C(=O)O)C1
InChIInChI=1S/C14H23NO3S/c1-11(2)5-7-14(13(17)18)6-4-8-15(10-14)12(16)9-19-3/h5H,4,6-10H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyHZZWUAWUNQSPOY-CQSZACIVSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
1-[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 72907139
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
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-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
CID 97115546
1-(3-methylbut-2-enylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
CID 106191164
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173
(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
CID 97117704
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid (CID 97140635) is (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid is CSCC(=O)N1CCC[C@](CC=C(C)C)(C(=O)O)C1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The InChIKey is HZZWUAWUNQSPOY-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(2)5-7-14(13(17)18)6-4-8-15(10-14)12(16)9-19-3/h5H,4,6-10H2,1-3H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97140635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).