(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C12H21NO4 — CID 129277159

IUPAC(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-5-6-12(13,4)10(15)16/h5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyYLRCQALSVPTCLL-LBPRGKRZSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds3

About (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 129277159) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID129277159
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-5-6-12(13,4)10(15)16/h5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyYLRCQALSVPTCLL-LBPRGKRZSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 129277159) is (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)CN1CCC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YLRCQALSVPTCLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-9(14)8-13-7-5-6-12(13,4)10(15)16/h5-8H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129277159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).