tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate

C21H23FN4O4 — CID 155711951

IUPACtert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN4O4/c1-12-7-15(11-26(12)20(28)30-21(2,3)4)25-18(27)19-24-10-17(29-19)13-5-6-16(22)14(8-13)9-23/h5-6,8,10,12,15H,7,11H2,1-4H3,(H,25,27)/t12-,15-/m1/s1
InChIKeyOSLMMWQXYWWKGP-IUODEOHRSA-N
MW414.44 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 155711951) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
PubChem CID155711951
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Nametert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN4O4/c1-12-7-15(11-26(12)20(28)30-21(2,3)4)25-18(27)19-24-10-17(29-19)13-5-6-16(22)14(8-13)9-23/h5-6,8,10,12,15H,7,11H2,1-4H3,(H,25,27)/t12-,15-/m1/s1
InChIKeyOSLMMWQXYWWKGP-IUODEOHRSA-N
XLogP3.48
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-2-[(5-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 168909309
tert-butyl (2S,4R)-2-[(3-methylpyrazol-1-yl)methyl]-4-[[5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 168909144
tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 135355640
N-[(3R,5S)-1-cyano-5-(methylsulfonylmethyl)pyrrolidin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carboxamide
CID 162363590
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
CID 156881467
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212531
tert-butyl (2S,4R)-4-[[5-(5-cyano-2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 163263750
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
tert-butyl N-[(3S)-1-[3-(3-cyano-4-fluorophenyl)-5-(1-ethyl-4-fluorobenzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392813

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate (CID 155711951) is tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@@H](NC(=O)c2ncc(-c3ccc(F)c(C#N)c3)o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is OSLMMWQXYWWKGP-IUODEOHRSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-12-7-15(11-26(12)20(28)30-21(2,3)4)25-18(27)19-24-10-17(29-19)13-5-6-16(22)14(8-13)9-23/h5-6,8,10,12,15H,7,11H2,1-4H3,(H,25,27)/t12-,15-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[[5-(3-cyano-4-fluorophenyl)-1,3-oxazole-2-carbonyl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155711951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).