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

C30H35FN4O4 — CID 122489278

IUPACtert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24(13-14-25(35)26(36)22-7-5-15-32-18-22)17-20-9-11-21(12-10-20)28(37)34(4)19-23-8-6-16-33-27(23)31/h5-12,15-16,18,24-26,36H,13-14,17,19H2,1-4H3/t24-,25+,26+/m0/s1
InChIKeyBOJNWFWOPICBKM-JIMJEQGWSA-N
MW534.63 g/mol
LogP4.93
Rot. Bonds7

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

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 122489278) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID122489278
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Nametert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24(13-14-25(35)26(36)22-7-5-15-32-18-22)17-20-9-11-21(12-10-20)28(37)34(4)19-23-8-6-16-33-27(23)31/h5-12,15-16,18,24-26,36H,13-14,17,19H2,1-4H3/t24-,25+,26+/m0/s1
InChIKeyBOJNWFWOPICBKM-JIMJEQGWSA-N
XLogP4.93
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 122489278) is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BOJNWFWOPICBKM-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-30(2,3)39-29(38)35-24(13-14-25(35)26(36)22-7-5-15-32-18-22)17-20-9-11-21(12-10-20)28(37)34(4)19-23-8-6-16-33-27(23)31/h5-12,15-16,18,24-26,36H,13-14,17,19H2,1-4H3/t24-,25+,26+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122489278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).