3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid

C13H21NO3S — CID 106982802

IUPAC3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)C2CCSC2)C1
InChIInChI=1S/C13H21NO3S/c1-9(2)13(12(16)17)4-5-14(8-13)11(15)10-3-6-18-7-10/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyCZNLNHVDVKFXSW-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.70
Rot. Bonds3

About 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 106982802) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID106982802
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)C2CCSC2)C1
InChIInChI=1S/C13H21NO3S/c1-9(2)13(12(16)17)4-5-14(8-13)11(15)10-3-6-18-7-10/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyCZNLNHVDVKFXSW-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 106982802) is 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)C2CCSC2)C1.
What is the InChIKey of 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZNLNHVDVKFXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(2)13(12(16)17)4-5-14(8-13)11(15)10-3-6-18-7-10/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(thiolane-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).