1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid

C15H25NO3S — CID 81452100

IUPAC1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)C2(C)CCCS2)C1
InChIInChI=1S/C15H25NO3S/c1-3-6-15(13(18)19)8-4-9-16(11-15)12(17)14(2)7-5-10-20-14/h3-11H2,1-2H3,(H,18,19)
InChIKeyIYVHJISWHAHISP-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.77
Rot. Bonds4

About 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid

1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 81452100) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID81452100
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)C2(C)CCCS2)C1
InChIInChI=1S/C15H25NO3S/c1-3-6-15(13(18)19)8-4-9-16(11-15)12(17)14(2)7-5-10-20-14/h3-11H2,1-2H3,(H,18,19)
InChIKeyIYVHJISWHAHISP-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-3-propylazetidin-1-yl)-(2-methylthiolan-2-yl)methanone
CID 81450881
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
1-(3-methylpiperidine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63137762
1-(2-cyclopropylacetyl)-3-propylpiperidine-3-carboxylic acid
CID 63134594
1-(3-amino-3-methylbutanoyl)-3-propylpiperidine-3-carboxylic acid
CID 64676856
1-(2-ethylpyrrolidine-2-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 83063296
(3R)-1-(cyclopentanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 95017480
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
1-(piperazine-1-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63136426
1-(cycloheptanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138101
1-[(2-amino-2-oxoethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 55165305
3-propyl-1-(2-thiomorpholin-3-ylacetyl)piperidine-3-carboxylic acid
CID 66421306

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid (CID 81452100) is 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)C2(C)CCCS2)C1.
What is the InChIKey of 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is IYVHJISWHAHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-6-15(13(18)19)8-4-9-16(11-15)12(17)14(2)7-5-10-20-14/h3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid?
1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolane-2-carbonyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81452100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).