methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate

C12H17NO3 — CID 11458738

IUPACmethyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate
SMILESC=CCCN1C(=O)CC[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C12H17NO3/c1-3-4-9-13-10(5-7-11(13)14)6-8-12(15)16-2/h3,6,8,10H,1,4-5,7,9H2,2H3/b8-6+/t10-/m0/s1
InChIKeyNBERGVQKMQKPCH-PCGIRMHASA-N
MW223.27 g/mol
LogP1.28
Rot. Bonds5

About methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate

methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate (PubChem CID 11458738) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate
PubChem CID11458738
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate
SMILESC=CCCN1C(=O)CC[C@H]1/C=C/C(=O)OC
InChIInChI=1S/C12H17NO3/c1-3-4-9-13-10(5-7-11(13)14)6-8-12(15)16-2/h3,6,8,10H,1,4-5,7,9H2,2H3/b8-6+/t10-/m0/s1
InChIKeyNBERGVQKMQKPCH-PCGIRMHASA-N
XLogP1.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate (CID 11458738) is methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate is C=CCCN1C(=O)CC[C@H]1/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate?
The InChIKey is NBERGVQKMQKPCH-PCGIRMHASA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-4-9-13-10(5-7-11(13)14)6-8-12(15)16-2/h3,6,8,10H,1,4-5,7,9H2,2H3/b8-6+/t10-/m0/s1.
What are the key properties of methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate?
methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate has a molecular weight of 223.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S)-1-but-3-enyl-5-oxopyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 11458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).