2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H21NO5 — CID 90318891

IUPAC2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(CO)(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-5-6-12(7-14,9(15)16)13(8)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyXPLLXNQNWPMWKX-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.22
Rot. Bonds2

About 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 90318891) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID90318891
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCC(CO)(C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-5-6-12(7-14,9(15)16)13(8)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16)
InChIKeyXPLLXNQNWPMWKX-UHFFFAOYSA-N
XLogP1.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butoxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90330018
(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 76844442
2-ethoxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174885391
1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118594532
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
tert-butyl (5S)-5-(hydroxymethyl)-4-azaspiro[2.5]octane-4-carboxylate
CID 162341768
2-[2,6-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-3-hydroxypropanoic acid
CID 123490191
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
tert-butyl (2R,6R)-2-cyano-2-ethyl-6-methylpiperidine-1-carboxylate
CID 102209671
tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 90318891) is 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC1CCC(CO)(C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPLLXNQNWPMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8-5-6-12(7-14,9(15)16)13(8)10(17)18-11(2,3)4/h8,14H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90318891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).