(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid

C8H13NO4 — CID 67496277

IUPAC(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(6(10)11)4-3-5-9(8)7(12)13-2/h3-5H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyQGHRBLCZXFQZBB-QMMMGPOBSA-N
MW187.19 g/mol
LogP0.69
Rot. Bonds1

About (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 67496277) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID67496277
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(6(10)11)4-3-5-9(8)7(12)13-2/h3-5H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyQGHRBLCZXFQZBB-QMMMGPOBSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid (CID 67496277) is (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid is COC(=O)N1CCC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QGHRBLCZXFQZBB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(6(10)11)4-3-5-9(8)7(12)13-2/h3-5H2,1-2H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67496277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).