(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

C8H14ClNO4 — CID 67766306

IUPAC(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(=O)OC1C[C@@H](C(=O)O)N(C)C1.Cl
InChIInChI=1S/C8H13NO4.ClH/c1-5(10)13-6-3-7(8(11)12)9(2)4-6;/h6-7H,3-4H2,1-2H3,(H,11,12);1H/t6?,7-;/m0./s1
InChIKeyCPVMFMAAXSWAFD-JWOPXBRZSA-N
MW223.66 g/mol
LogP0.13
Rot. Bonds2

About (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 67766306) has the molecular formula C8H14ClNO4 and a molecular weight of 223.66 g/mol. Its IUPAC name is (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID67766306
Molecular FormulaC8H14ClNO4
Molecular Weight223.66 g/mol
Exact Mass223.06
IUPAC Name(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(=O)OC1C[C@@H](C(=O)O)N(C)C1.Cl
InChIInChI=1S/C8H13NO4.ClH/c1-5(10)13-6-3-7(8(11)12)9(2)4-6;/h6-7H,3-4H2,1-2H3,(H,11,12);1H/t6?,7-;/m0./s1
InChIKeyCPVMFMAAXSWAFD-JWOPXBRZSA-N
XLogP0.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (CID 67766306) is (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is CC(=O)OC1C[C@@H](C(=O)O)N(C)C1.Cl.
What is the InChIKey of (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is CPVMFMAAXSWAFD-JWOPXBRZSA-N. The full InChI is InChI=1S/C8H13NO4.ClH/c1-5(10)13-6-3-7(8(11)12)9(2)4-6;/h6-7H,3-4H2,1-2H3,(H,11,12);1H/t6?,7-;/m0./s1.
What are the key properties of (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 223.66 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67766306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).