2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid

C14H20N2O5S — CID 58513728

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(OCC(=O)O)(c2nccs2)C1
InChIInChI=1S/C14H20N2O5S/c1-13(2,3)21-12(19)16-6-4-14(9-16,20-8-10(17)18)11-15-5-7-22-11/h5,7H,4,6,8-9H2,1-3H3,(H,17,18)
InChIKeyRIWNDFAAPRMRRW-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.08
Rot. Bonds4

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58513728) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid
PubChem CID58513728
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(OCC(=O)O)(c2nccs2)C1
InChIInChI=1S/C14H20N2O5S/c1-13(2,3)21-12(19)16-6-4-14(9-16,20-8-10(17)18)11-15-5-7-22-11/h5,7H,4,6,8-9H2,1-3H3,(H,17,18)
InChIKeyRIWNDFAAPRMRRW-UHFFFAOYSA-N
XLogP2.08
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid (CID 58513728) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid is CC(C)(C)OC(=O)N1CCC(OCC(=O)O)(c2nccs2)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is RIWNDFAAPRMRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-13(2,3)21-12(19)16-6-4-14(9-16,20-8-10(17)18)11-15-5-7-22-11/h5,7H,4,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 328.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,3-thiazol-2-yl)pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58513728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).