methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate

C13H20N2O5 — CID 174660791

IUPACmethyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)C1(C(=O)N2CCC[C@H]2C(=O)OC)CO1
InChIInChI=1S/C13H20N2O5/c1-3-6-14-11(17)13(8-20-13)12(18)15-7-4-5-9(15)10(16)19-2/h9H,3-8H2,1-2H3,(H,14,17)/t9-,13?/m0/s1
InChIKeyGBJWZTOSTYJMFK-LLTODGECSA-N
MW284.31 g/mol
LogP-0.55
Rot. Bonds5

About methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 174660791) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID174660791
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Namemethyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)C1(C(=O)N2CCC[C@H]2C(=O)OC)CO1
InChIInChI=1S/C13H20N2O5/c1-3-6-14-11(17)13(8-20-13)12(18)15-7-4-5-9(15)10(16)19-2/h9H,3-8H2,1-2H3,(H,14,17)/t9-,13?/m0/s1
InChIKeyGBJWZTOSTYJMFK-LLTODGECSA-N
XLogP-0.55
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate (CID 174660791) is methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate is CCCNC(=O)C1(C(=O)N2CCC[C@H]2C(=O)OC)CO1.
What is the InChIKey of methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is GBJWZTOSTYJMFK-LLTODGECSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-3-6-14-11(17)13(8-20-13)12(18)15-7-4-5-9(15)10(16)19-2/h9H,3-8H2,1-2H3,(H,14,17)/t9-,13?/m0/s1.
What are the key properties of methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(propylcarbamoyl)oxirane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174660791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).