4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one

C21H27NO2 — CID 141260225

IUPAC4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
SMILESC=C(CC1CCCCC1)C(=O)C1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19H,1-2,4-5,8-9,12-14H2,(H,22,24)
InChIKeyPFDBJXPVROBAQM-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.69
Rot. Bonds6

About 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one

4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one (PubChem CID 141260225) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
PubChem CID141260225
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
SMILESC=C(CC1CCCCC1)C(=O)C1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C21H27NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19H,1-2,4-5,8-9,12-14H2,(H,22,24)
InChIKeyPFDBJXPVROBAQM-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one (CID 141260225) is 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one is C=C(CC1CCCCC1)C(=O)C1C(=O)NCC1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is PFDBJXPVROBAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,16,18-19H,1-2,4-5,8-9,12-14H2,(H,22,24).
What are the key properties of 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one?
4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 325.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 141260225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).