(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C17H21NO4 — CID 120978568

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C17H21NO4/c1-11-3-2-4-13(7-11)22-10-16(19)18-8-14(12-5-6-12)15(9-18)17(20)21/h2-4,7,12,14-15H,5-6,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyUQUPGYQHWMZEJI-CABCVRRESA-N
MW303.36 g/mol
LogP1.94
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978568) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978568
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C17H21NO4/c1-11-3-2-4-13(7-11)22-10-16(19)18-8-14(12-5-6-12)15(9-18)17(20)21/h2-4,7,12,14-15H,5-6,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyUQUPGYQHWMZEJI-CABCVRRESA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978026
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979927
(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
4-methyl-1-[3-(3-methylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720461
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721723
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 120978568) is (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is Cc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UQUPGYQHWMZEJI-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-3-2-4-13(7-11)22-10-16(19)18-8-14(12-5-6-12)15(9-18)17(20)21/h2-4,7,12,14-15H,5-6,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).