tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

C32H38FN3O4 — CID 118003479

IUPACtert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
InChIInChI=1S/C32H38FN3O4/c1-21-17-23(19-34-29(21)33)20-35(5)30(38)25-13-11-22(12-14-25)18-26-15-16-27(28(37)24-9-7-6-8-10-24)36(26)31(39)40-32(2,3)4/h6-14,17,19,26-28,37H,15-16,18,20H2,1-5H3/t26-,27+,28+/m0/s1
InChIKeyPAHRKXQDSLECAY-UPRLRBBYSA-N
MW547.67 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 118003479) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID118003479
Molecular FormulaC32H38FN3O4
Molecular Weight547.67 g/mol
Exact Mass547.28
IUPAC Nametert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
InChIInChI=1S/C32H38FN3O4/c1-21-17-23(19-34-29(21)33)20-35(5)30(38)25-13-11-22(12-14-25)18-26-15-16-27(28(37)24-9-7-6-8-10-24)36(26)31(39)40-32(2,3)4/h6-14,17,19,26-28,37H,15-16,18,20H2,1-5H3/t26-,27+,28+/m0/s1
InChIKeyPAHRKXQDSLECAY-UPRLRBBYSA-N
XLogP5.85
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (CID 118003479) is tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-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-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PAHRKXQDSLECAY-UPRLRBBYSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-21-17-23(19-34-29(21)33)20-35(5)30(38)25-13-11-22(12-14-25)18-26-15-16-27(28(37)24-9-7-6-8-10-24)36(26)31(39)40-32(2,3)4/h6-14,17,19,26-28,37H,15-16,18,20H2,1-5H3/t26-,27+,28+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 5.85, 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-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118003479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).