3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

C13H23NO4S — CID 22717833

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyDLCYMPCGHSVQSI-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (PubChem CID 22717833) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
PubChem CID22717833
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyDLCYMPCGHSVQSI-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (CID 22717833) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is CSC(CC(=O)O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The InChIKey is DLCYMPCGHSVQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2,3)18-12(17)14-7-5-6-9(14)10(19-4)8-11(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 22717833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).