3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid

C18H25NO2 — CID 68872948

IUPAC3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=CC(=O)O)CN2CCCC2)cc1
InChIInChI=1S/C18H25NO2/c1-18(2,3)16-8-6-14(7-9-16)15(12-17(20)21)13-19-10-4-5-11-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,21)
InChIKeyDWWBNMFQOVNLRP-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid

3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid (PubChem CID 68872948) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
PubChem CID68872948
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=CC(=O)O)CN2CCCC2)cc1
InChIInChI=1S/C18H25NO2/c1-18(2,3)16-8-6-14(7-9-16)15(12-17(20)21)13-19-10-4-5-11-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,21)
InChIKeyDWWBNMFQOVNLRP-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid
CID 68870272
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773
ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one
CID 142833151
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
CID 83959554
4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248
CID 175176965
CID 175176965
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-(4-tert-butylphenyl)-2-[4-(1,1-diphenylethyl)-4-methylpiperidin-1-yl]ethanone
CID 59872270
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid (CID 68872948) is 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid is CC(C)(C)c1ccc(C(=CC(=O)O)CN2CCCC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid?
The InChIKey is DWWBNMFQOVNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2,3)16-8-6-14(7-9-16)15(12-17(20)21)13-19-10-4-5-11-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,21).
What are the key properties of 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid?
3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid is sourced from PubChem (CID 68872948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).