methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

C19H22FN3O4 — CID 25453867

IUPACmethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C19H22FN3O4/c1-11-8-12(22-27-11)10-21-18(24)14-9-16(19(25)26-3)23(2)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,21,24)/t14-,16-,17-/m0/s1
InChIKeyPSUUCUKHHDAFHE-XIRDDKMYSA-N
MW375.40 g/mol
LogP1.97
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 25453867) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID25453867
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Namemethyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C19H22FN3O4/c1-11-8-12(22-27-11)10-21-18(24)14-9-16(19(25)26-3)23(2)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,21,24)/t14-,16-,17-/m0/s1
InChIKeyPSUUCUKHHDAFHE-XIRDDKMYSA-N
XLogP1.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Rupintrivir
CID 6440352
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861565
(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
ethyl (4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5483090
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-7-oxo-hept-2-enoate
CID 6476895
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
4-(3-(4-Fluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477669
4-[2-{3,3-Dimethyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-butyrylamino}-3-(4-fluoro-phenyl)-propionylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid, ethyl ester
CID 6478232
N-[(1S,4R)-4-[(4-fluorophenyl)methyl]-1-isopropyl-2,5-dioxo-5-[[(1S,2E)-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-(2-oxotetrahydrofuran-3-ylidene)ethyl]amino]pentyl]-5-methyl-isoxazole-3-carboxamide
CID 15954233
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209357

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate (CID 25453867) is methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2cc(C)on2)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is PSUUCUKHHDAFHE-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-11-8-12(22-27-11)10-21-18(24)14-9-16(19(25)26-3)23(2)17(14)13-6-4-5-7-15(13)20/h4-8,14,16-17H,9-10H2,1-3H3,(H,21,24)/t14-,16-,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25453867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).