3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid

C17H21NO3 — CID 10565216

IUPAC3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid
SMILESCC1(C)C/C(=C\C(=O)c2ccccc2)N(CCC(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)11-14(18(12-17)9-8-16(20)21)10-15(19)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,21)/b14-10+
InChIKeyQMTSRSDKQYOYAD-GXDHUFHOSA-N
MW287.36 g/mol
LogP2.96
Rot. Bonds5

About 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid

3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid (PubChem CID 10565216) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid
PubChem CID10565216
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid
SMILESCC1(C)C/C(=C\C(=O)c2ccccc2)N(CCC(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)11-14(18(12-17)9-8-16(20)21)10-15(19)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,21)/b14-10+
InChIKeyQMTSRSDKQYOYAD-GXDHUFHOSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid
CID 10493524
2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid
CID 10613283
2-[(2E)-4,4-dimethyl-2-[2-oxo-2-(4-phenylphenyl)ethylidene]pyrrolidin-1-yl]propanoic acid
CID 10690088
(2E)-1-phenyl-2-[1,4,6-trimethyl-4-[(2E)-1,4,6-trimethyl-2-phenacylidene-3H-pyridin-4-yl]-3H-pyridin-2-ylidene]ethanone
CID 5369807
4,4-dimethyl-1-phenacylpyrrolidin-2-one
CID 176908615
(2E)-1-phenyl-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)ethanone
CID 177476304
2-(1-methyl-3,4-dihydroquinolin-2-ylidene)-1-phenylethanone
CID 154269725
1-phenyl-3-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-one
CID 102744768
4-phenylhex-4-enoic acid
CID 67746450
(2E)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)-1-phenylethanone
CID 10932882
(2E)-1-phenyl-2-(1-prop-2-enylimidazolidin-2-ylidene)ethanone
CID 10466329
(2Z)-2-(4-ethenyl-4-methyloxolan-2-ylidene)-1-phenylethanone
CID 132961454

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid (CID 10565216) is 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid is CC1(C)C/C(=C\C(=O)c2ccccc2)N(CCC(=O)O)C1.
What is the InChIKey of 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid?
The InChIKey is QMTSRSDKQYOYAD-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)11-14(18(12-17)9-8-16(20)21)10-15(19)13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,21)/b14-10+.
What are the key properties of 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid?
3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-4,4-dimethyl-2-phenacylidenepyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 10565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).