[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate

C8H16N2O2 — CID 156835931

IUPAC[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)8(11)12-7-3-4-10(2)5-7/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyAZNMCJCQSYYVEK-BQBZGAKWSA-N
MW172.23 g/mol
LogP-0.42
Rot. Bonds2

About [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate

[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate (PubChem CID 156835931) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate
PubChem CID156835931
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)O[C@H]1CCN(C)C1
InChIInChI=1S/C8H16N2O2/c1-6(9)8(11)12-7-3-4-10(2)5-7/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1
InChIKeyAZNMCJCQSYYVEK-BQBZGAKWSA-N
XLogP-0.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate (CID 156835931) is [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate is C[C@H](N)C(=O)O[C@H]1CCN(C)C1.
What is the InChIKey of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate?
The InChIKey is AZNMCJCQSYYVEK-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6(9)8(11)12-7-3-4-10(2)5-7/h6-7H,3-5,9H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate?
[(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate has a molecular weight of 172.23 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpyrrolidin-3-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 156835931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).