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

C16H18FNO4 — CID 120979927

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)COc2ccc(F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C16H18FNO4/c17-11-3-5-12(6-4-11)22-9-15(19)18-7-13(10-1-2-10)14(8-18)16(20)21/h3-6,10,13-14H,1-2,7-9H2,(H,20,21)/t13-,14+/m1/s1
InChIKeyHEIMJYMCBPCLGR-KGLIPLIRSA-N
MW307.32 g/mol
LogP1.77
Rot. Bonds5

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

(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979927) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120979927
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)COc2ccc(F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C16H18FNO4/c17-11-3-5-12(6-4-11)22-9-15(19)18-7-13(10-1-2-10)14(8-18)16(20)21/h3-6,10,13-14H,1-2,7-9H2,(H,20,21)/t13-,14+/m1/s1
InChIKeyHEIMJYMCBPCLGR-KGLIPLIRSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(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-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 120979927) is (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)COc2ccc(F)cc2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HEIMJYMCBPCLGR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18FNO4/c17-11-3-5-12(6-4-11)22-9-15(19)18-7-13(10-1-2-10)14(8-18)16(20)21/h3-6,10,13-14H,1-2,7-9H2,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 1.77, 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-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).