(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C22H25FN2O3 — CID 133109468

IUPAC(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)CCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O3/c1-24(13-16-5-3-2-4-6-16)21(26)11-12-25-14-19(20(15-25)22(27)28)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyQDZSGTOANHYOLO-UXHICEINSA-N
MW384.45 g/mol
LogP2.97
Rot. Bonds7

About (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133109468) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID133109468
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)CCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O3/c1-24(13-16-5-3-2-4-6-16)21(26)11-12-25-14-19(20(15-25)22(27)28)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,27,28)/t19-,20+/m1/s1
InChIKeyQDZSGTOANHYOLO-UXHICEINSA-N
XLogP2.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 133109468) is (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CN(Cc1ccccc1)C(=O)CCN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QDZSGTOANHYOLO-UXHICEINSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-24(13-16-5-3-2-4-6-16)21(26)11-12-25-14-19(20(15-25)22(27)28)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,27,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).