(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid

C14H25NO2S — CID 97120831

IUPAC(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCSCCCN1CCC[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C14H25NO2S/c1-18-9-3-8-15-7-2-6-14(11-15,13(16)17)10-12-4-5-12/h12H,2-11H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeyFHWHMJLDXIMMGH-CQSZACIVSA-N
MW271.43 g/mol
LogP2.71
Rot. Bonds7

About (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid

(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 97120831) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID97120831
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCSCCCN1CCC[C@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C14H25NO2S/c1-18-9-3-8-15-7-2-6-14(11-15,13(16)17)10-12-4-5-12/h12H,2-11H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeyFHWHMJLDXIMMGH-CQSZACIVSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid (CID 97120831) is (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is CSCCCN1CCC[C@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is FHWHMJLDXIMMGH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-18-9-3-8-15-7-2-6-14(11-15,13(16)17)10-12-4-5-12/h12H,2-11H2,1H3,(H,16,17)/t14-/m1/s1.
What are the key properties of (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid?
(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 271.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97120831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).