(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C9H16N2O4 — CID 22822683

IUPAC(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N)C1
InChIInChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6+,7-/m0/s1
InChIKeyBNHURLOFXSYMNV-XVMARJQXSA-N
MW216.24 g/mol
LogP-0.97
Rot. Bonds3

About (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 22822683) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID22822683
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N)C1
InChIInChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6+,7-/m0/s1
InChIKeyBNHURLOFXSYMNV-XVMARJQXSA-N
XLogP-0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 22822683) is (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid is CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is BNHURLOFXSYMNV-XVMARJQXSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(10)8(12)11-4-6(15-2)3-7(11)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,13,14)/t5-,6+,7-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22822683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).