4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

C19H25NO3 — CID 60584561

IUPAC4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCC(C)CC(C)OC(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H25NO3/c1-14(2)13-15(3)23-19(22)11-8-16-6-9-17(10-7-16)20-12-4-5-18(20)21/h6-11,14-15H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyCDLYVQDOEXLHSQ-DHZHZOJOSA-N
MW315.41 g/mol
LogP3.80
Rot. Bonds6

About 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 60584561) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID60584561
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCC(C)CC(C)OC(=O)/C=C/c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H25NO3/c1-14(2)13-15(3)23-19(22)11-8-16-6-9-17(10-7-16)20-12-4-5-18(20)21/h6-11,14-15H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyCDLYVQDOEXLHSQ-DHZHZOJOSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 71882458
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 35844367
3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584526
(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
methyl (2S)-2-methyl-2-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]butanoate
CID 94798080
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
1-[4-(3-methylbutanoyl)phenyl]pyrrolidin-2-one
CID 43161134

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 60584561) is 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is CC(C)CC(C)OC(=O)/C=C/c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is CDLYVQDOEXLHSQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14(2)13-15(3)23-19(22)11-8-16-6-9-17(10-7-16)20-12-4-5-18(20)21/h6-11,14-15H,4-5,12-13H2,1-3H3/b11-8+.
What are the key properties of 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 315.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 60584561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).