(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate

C7H13NO3 — CID 14704645

IUPAC(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
SMILESCO[C@@H]1C[C@@H](C(=O)[O-])[NH+](C)C1
InChIInChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyLCRFCICIBIZKQT-RITPCOANSA-N
MW159.18 g/mol
LogP-2.96
Rot. Bonds2

About (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate

(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate (PubChem CID 14704645) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
PubChem CID14704645
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
SMILESCO[C@@H]1C[C@@H](C(=O)[O-])[NH+](C)C1
InChIInChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyLCRFCICIBIZKQT-RITPCOANSA-N
XLogP-2.96
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate (CID 14704645) is (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate is CO[C@@H]1C[C@@H](C(=O)[O-])[NH+](C)C1.
What is the InChIKey of (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is LCRFCICIBIZKQT-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate?
(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 159.18 g/mol, XLogP of -2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 14704645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).