(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide

C22H23FN2O4 — CID 110198565

IUPAC(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c23-15-6-10-17(11-7-15)28-14-21(26)25-13-19(29-18-4-2-1-3-5-18)12-20(25)22(27)24-16-8-9-16/h1-7,10-11,16,19-20H,8-9,12-14H2,(H,24,27)/t19-,20-/m0/s1
InChIKeyAUQQYCFJOLRKKO-PMACEKPBSA-N
MW398.43 g/mol
LogP2.53
Rot. Bonds7

About (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198565) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198565
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c23-15-6-10-17(11-7-15)28-14-21(26)25-13-19(29-18-4-2-1-3-5-18)12-20(25)22(27)24-16-8-9-16/h1-7,10-11,16,19-20H,8-9,12-14H2,(H,24,27)/t19-,20-/m0/s1
InChIKeyAUQQYCFJOLRKKO-PMACEKPBSA-N
XLogP2.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-cyclopropyl-4-phenoxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 110198586
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
(2S,4S)-1-(2-cyclohexylacetyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198582
(2S,4S)-N-cyclopropyl-1-(2-phenylacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199033
(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198564
(2S,4S)-N-cyclopropyl-4-phenoxy-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110198593
2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198898
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]-2-phenoxyethanone
CID 110196877
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
(2S,4R)-N-[4-(4-fluorophenoxy)phenyl]-4-phenoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67010429

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide (CID 110198565) is (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide is O=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)COc1ccc(F)cc1.
What is the InChIKey of (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is AUQQYCFJOLRKKO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-15-6-10-17(11-7-15)28-14-21(26)25-13-19(29-18-4-2-1-3-5-18)12-20(25)22(27)24-16-8-9-16/h1-7,10-11,16,19-20H,8-9,12-14H2,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).