4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C13H21NO6 — CID 67923275

IUPAC4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC[C@H](O)C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO6/c1-5-9(15)7-6-8(11(17)18)14(10(7)16)12(19)20-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H,17,18)/t7?,8?,9-/m0/s1
InChIKeyMWDCOAXHUWFNFW-HACHORDNSA-N
MW287.31 g/mol
LogP0.99
Rot. Bonds3

About 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 67923275) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID67923275
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC[C@H](O)C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H21NO6/c1-5-9(15)7-6-8(11(17)18)14(10(7)16)12(19)20-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H,17,18)/t7?,8?,9-/m0/s1
InChIKeyMWDCOAXHUWFNFW-HACHORDNSA-N
XLogP0.99
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 67923275) is 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC[C@H](O)C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is MWDCOAXHUWFNFW-HACHORDNSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-9(15)7-6-8(11(17)18)14(10(7)16)12(19)20-13(2,3)4/h7-9,15H,5-6H2,1-4H3,(H,17,18)/t7?,8?,9-/m0/s1.
What are the key properties of 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).