(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid

C16H21NO3 — CID 166790395

IUPAC(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2CCOCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyOTAKGVTUUSBJJK-CABCVRRESA-N
MW275.35 g/mol
LogP1.97
Rot. Bonds3

About (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166790395) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166790395
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2CCOCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO3/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)/t14-,15+/m1/s1
InChIKeyOTAKGVTUUSBJJK-CABCVRRESA-N
XLogP1.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 166790458
(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 162470985
(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72939902
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
CID 70754269
(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 72859365
(3S,4R)-1,4-diphenylpyrrolidine-3-carboxylic acid
CID 162471093
1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 175367153
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid (CID 166790395) is (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C2CCOCC2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is OTAKGVTUUSBJJK-CABCVRRESA-N. The full InChI is InChI=1S/C16H21NO3/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).