methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate

C15H25NO4 — CID 11289077

IUPACmethyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
SMILESCCOC(=O)/C=C1\CCCN1[C@H](CC(=O)OC)C(C)C
InChIInChI=1S/C15H25NO4/c1-5-20-15(18)9-12-7-6-8-16(12)13(11(2)3)10-14(17)19-4/h9,11,13H,5-8,10H2,1-4H3/b12-9+/t13-/m1/s1
InChIKeyYZOVZVXQHZYIIX-CNELAYHGSA-N
MW283.37 g/mol
LogP2.12
Rot. Bonds6

About methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate

methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate (PubChem CID 11289077) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
PubChem CID11289077
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namemethyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
SMILESCCOC(=O)/C=C1\CCCN1[C@H](CC(=O)OC)C(C)C
InChIInChI=1S/C15H25NO4/c1-5-20-15(18)9-12-7-6-8-16(12)13(11(2)3)10-14(17)19-4/h9,11,13H,5-8,10H2,1-4H3/b12-9+/t13-/m1/s1
InChIKeyYZOVZVXQHZYIIX-CNELAYHGSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate (CID 11289077) is methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate is CCOC(=O)/C=C1\CCCN1[C@H](CC(=O)OC)C(C)C.
What is the InChIKey of methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate?
The InChIKey is YZOVZVXQHZYIIX-CNELAYHGSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-20-15(18)9-12-7-6-8-16(12)13(11(2)3)10-14(17)19-4/h9,11,13H,5-8,10H2,1-4H3/b12-9+/t13-/m1/s1.
What are the key properties of methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate?
methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate has a molecular weight of 283.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 11289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).