tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

C31H36FN3O4 — CID 118003767

IUPACtert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H36FN3O4/c1-31(2,3)39-30(38)35-26(14-15-27(35)28(36)23-8-6-5-7-9-23)17-21-10-12-24(13-11-21)29(37)34(4)20-22-16-25(32)19-33-18-22/h5-13,16,18-19,26-28,36H,14-15,17,20H2,1-4H3/t26-,27+,28+/m0/s1
InChIKeyRDLASDRGRKNUEM-UPRLRBBYSA-N
MW533.64 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 118003767) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID118003767
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Nametert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H36FN3O4/c1-31(2,3)39-30(38)35-26(14-15-27(35)28(36)23-8-6-5-7-9-23)17-21-10-12-24(13-11-21)29(37)34(4)20-22-16-25(32)19-33-18-22/h5-13,16,18-19,26-28,36H,14-15,17,20H2,1-4H3/t26-,27+,28+/m0/s1
InChIKeyRDLASDRGRKNUEM-UPRLRBBYSA-N
XLogP5.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (CID 118003767) is tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is CN(Cc1cncc(F)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RDLASDRGRKNUEM-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-31(2,3)39-30(38)35-26(14-15-27(35)28(36)23-8-6-5-7-9-23)17-21-10-12-24(13-11-21)29(37)34(4)20-22-16-25(32)19-33-18-22/h5-13,16,18-19,26-28,36H,14-15,17,20H2,1-4H3/t26-,27+,28+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[(5-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).