tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

C22H28N4O5 — CID 175991808

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(30)26-12-16(28)11-18(26)20(29)25-17(13-27)14-5-7-15(8-6-14)19-23-9-4-10-24-19/h4-10,16-18,27-28H,11-13H2,1-3H3,(H,25,29)/t16-,17+,18+/m1/s1
InChIKeySKRSICYHILZCGC-SQNIBIBYSA-N
MW428.49 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 175991808) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID175991808
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(30)26-12-16(28)11-18(26)20(29)25-17(13-27)14-5-7-15(8-6-14)19-23-9-4-10-24-19/h4-10,16-18,27-28H,11-13H2,1-3H3,(H,25,29)/t16-,17+,18+/m1/s1
InChIKeySKRSICYHILZCGC-SQNIBIBYSA-N
XLogP1.66
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 170955527
tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 170955712
tert-butyl (2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166035333
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170954805
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181714
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175991822
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436
tert-butyl 4-hydroxy-2-[(2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 23931436
[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329907

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 175991808) is tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CO)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SKRSICYHILZCGC-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-22(2,3)31-21(30)26-12-16(28)11-18(26)20(29)25-17(13-27)14-5-7-15(8-6-14)19-23-9-4-10-24-19/h4-10,16-18,27-28H,11-13H2,1-3H3,(H,25,29)/t16-,17+,18+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyrimidin-2-ylphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175991808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).