methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate

C9H16N2O3 — CID 118759565

IUPACmethyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)N[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C9H16N2O3/c1-3-8(12)11-6-4-7(10-5-6)9(13)14-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyWURSONZWBQYKHI-BQBZGAKWSA-N
MW200.24 g/mol
LogP-0.58
Rot. Bonds3

About methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate (PubChem CID 118759565) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
PubChem CID118759565
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)N[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C9H16N2O3/c1-3-8(12)11-6-4-7(10-5-6)9(13)14-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyWURSONZWBQYKHI-BQBZGAKWSA-N
XLogP-0.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate (CID 118759565) is methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate is CCC(=O)N[C@@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate?
The InChIKey is WURSONZWBQYKHI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-8(12)11-6-4-7(10-5-6)9(13)14-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate has a molecular weight of 200.24 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118759565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).