methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate

C14H21NO3 — CID 170029498

IUPACmethyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC)N1C(=O)CCC(=C)C
InChIInChI=1S/C14H21NO3/c1-5-11-7-8-12(14(17)18-4)15(11)13(16)9-6-10(2)3/h5,11-12H,1-2,6-9H2,3-4H3/t11-,12-/m0/s1
InChIKeyCEWBXHGLHHPONW-RYUDHWBXSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds5

About methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate

methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate (PubChem CID 170029498) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate
PubChem CID170029498
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OC)N1C(=O)CCC(=C)C
InChIInChI=1S/C14H21NO3/c1-5-11-7-8-12(14(17)18-4)15(11)13(16)9-6-10(2)3/h5,11-12H,1-2,6-9H2,3-4H3/t11-,12-/m0/s1
InChIKeyCEWBXHGLHHPONW-RYUDHWBXSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate (CID 170029498) is methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate is C=C[C@H]1CC[C@@H](C(=O)OC)N1C(=O)CCC(=C)C.
What is the InChIKey of methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is CEWBXHGLHHPONW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-11-7-8-12(14(17)18-4)15(11)13(16)9-6-10(2)3/h5,11-12H,1-2,6-9H2,3-4H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-ethenyl-1-(4-methylpent-4-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 170029498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).