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

C13H21NO6 — CID 67923276

IUPAC4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCC(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)
InChIKeyMWDCOAXHUWFNFW-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.99
Rot. Bonds3

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

4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 67923276) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID67923276
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCCC(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)
InChIKeyMWDCOAXHUWFNFW-UHFFFAOYSA-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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Related Compounds

ditert-butyl (2S,4S)-4-[(S)-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15547578
ditert-butyl (2S,4R)-4-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 10852821
methyl (S)-N-tert-butoxycarbonyl-4-(1-hydroxy-1-propyl)pyroglutamate
CID 15092429
1-O-tert-butyl 2-O-methyl (2S)-4-(1-hydroxy-2-methylpropyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 15092430
4-[(1S)-1-hydroxy-2-methylpropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 18645555
4-(1-Hydroxy-2-methylpropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19831217
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxy-2-methylpropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 53965036
1-O-tert-butyl 2-O-methyl (2S)-4-[(1S)-1-hydroxypropyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 54136807
(2S)-4-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 66827120
4-[(1S)-1-hydroxypropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67923275
(2R,3S,4R)-4-hexyl-3-hydroxy-1-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 69134206
methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 69134212

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 67923276) is 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CCC(O)C1CC(C(=O)O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is MWDCOAXHUWFNFW-UHFFFAOYSA-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).
What are the key properties of 4-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
4-(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-(1-hydroxypropyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67923276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).