tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C20H27F2N3O5 — CID 178080054

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cc(F)c(CO)c(F)c1
InChIInChI=1S/C20H27F2N3O5/c1-11(23-19(29)30-20(2,3)4)18(28)25-7-5-6-16(25)17(27)24-12-8-14(21)13(10-26)15(22)9-12/h8-9,11,16,26H,5-7,10H2,1-4H3,(H,23,29)(H,24,27)/t11-,16+/m1/s1
InChIKeyQUOZHVUWYZKKPR-BZNIZROVSA-N
MW427.45 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 178080054) has the molecular formula C20H27F2N3O5 and a molecular weight of 427.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID178080054
Molecular FormulaC20H27F2N3O5
Molecular Weight427.45 g/mol
Exact Mass427.19
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cc(F)c(CO)c(F)c1
InChIInChI=1S/C20H27F2N3O5/c1-11(23-19(29)30-20(2,3)4)18(28)25-7-5-6-16(25)17(27)24-12-8-14(21)13(10-26)15(22)9-12/h8-9,11,16,26H,5-7,10H2,1-4H3,(H,23,29)(H,24,27)/t11-,16+/m1/s1
InChIKeyQUOZHVUWYZKKPR-BZNIZROVSA-N
XLogP2.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-[[4-(hydroxymethyl)-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178080016
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
methyl N-[1-[2-[[4-[4-(methylamino)phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 144739313
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 88502200
hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium
CID 42626882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 178080054) is tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cc(F)c(CO)c(F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is QUOZHVUWYZKKPR-BZNIZROVSA-N. The full InChI is InChI=1S/C20H27F2N3O5/c1-11(23-19(29)30-20(2,3)4)18(28)25-7-5-6-16(25)17(27)24-12-8-14(21)13(10-26)15(22)9-12/h8-9,11,16,26H,5-7,10H2,1-4H3,(H,23,29)(H,24,27)/t11-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 427.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178080054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).