(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C20H27NO4 — CID 120979912

IUPAC(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C20H27NO4/c1-20(2,3)14-6-8-15(9-7-14)25-12-18(22)21-10-16(13-4-5-13)17(11-21)19(23)24/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyILHJNRQSKOPOPJ-SJORKVTESA-N
MW345.44 g/mol
LogP2.93
Rot. Bonds5

About (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979912) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979912
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C20H27NO4/c1-20(2,3)14-6-8-15(9-7-14)25-12-18(22)21-10-16(13-4-5-13)17(11-21)19(23)24/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyILHJNRQSKOPOPJ-SJORKVTESA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic 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

(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979927
(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120978568
(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978026
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
(3R,4R)-4-cyclopropyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978070

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979912) is (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is CC(C)(C)c1ccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.
What is the InChIKey of (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is ILHJNRQSKOPOPJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)14-6-8-15(9-7-14)25-12-18(22)21-10-16(13-4-5-13)17(11-21)19(23)24/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).