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

C31H37FN4O5 — CID 118003445

IUPACtert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CC[C@@H]1[C@H](O)c1cccnc1
InChIInChI=1S/C31H37FN4O5/c1-31(2,3)41-30(40)36-25(12-13-26(36)27(38)23-6-4-14-33-19-23)18-21-8-10-22(11-9-21)29(39)35(16-17-37)20-24-7-5-15-34-28(24)32/h4-11,14-15,19,25-27,37-38H,12-13,16-18,20H2,1-3H3/t25-,26+,27+/m0/s1
InChIKeyGGTVKLCKMYNXDF-OYUWMTPXSA-N
MW564.66 g/mol
LogP4.29
Rot. Bonds9

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

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 118003445) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]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-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID118003445
Molecular FormulaC31H37FN4O5
Molecular Weight564.66 g/mol
Exact Mass564.27
IUPAC Nametert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CC[C@@H]1[C@H](O)c1cccnc1
InChIInChI=1S/C31H37FN4O5/c1-31(2,3)41-30(40)36-25(12-13-26(36)27(38)23-6-4-14-33-19-23)18-21-8-10-22(11-9-21)29(39)35(16-17-37)20-24-7-5-15-34-28(24)32/h4-11,14-15,19,25-27,37-38H,12-13,16-18,20H2,1-3H3/t25-,26+,27+/m0/s1
InChIKeyGGTVKLCKMYNXDF-OYUWMTPXSA-N
XLogP4.29
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[[4-Methyl-2-pyridin-4-yl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68093280
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
4-[8-[[2-(6-Fluoropyridin-3-yl)-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848276
8-(4-Fluorobenzoyl)-4-methyl-4-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134810738
(5-Fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]pyrrolidin-1-yl]methanone
CID 156815465
Methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1H-pyrrol-2-YL]benzoate
CID 16429474
4-[[(4aR,7aS)-3-oxo-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]benzoic acid
CID 56775017
N-(1-ethyl-4-methoxypyrrolidin-3-yl)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]benzamide
CID 168455480
3-[1-(4-Fluorophenyl)-2-hydroxy-2,2-dipyridin-3-ylethyl]-1,3-oxazolidin-2-one
CID 11696556
4-[8-[[4-(6-Fluoro-3-pyridinyl)-3-(methoxymethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847731
4-[8-[[4-(6-Fluoro-3-pyridinyl)-3-(2-methoxypropan-2-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847809
4-[8-[[4-(6-Fluoropyridin-3-yl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]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-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 118003445) is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]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-(2-hydroxyethyl)carbamoyl]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-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)N(CCO)Cc3cccnc3F)cc2)CC[C@@H]1[C@H](O)c1cccnc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GGTVKLCKMYNXDF-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-31(2,3)41-30(40)36-25(12-13-26(36)27(38)23-6-4-14-33-19-23)18-21-8-10-22(11-9-21)29(39)35(16-17-37)20-24-7-5-15-34-28(24)32/h4-11,14-15,19,25-27,37-38H,12-13,16-18,20H2,1-3H3/t25-,26+,27+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118003445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).