tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C29H40FN3O4 — CID 59371748

IUPACtert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H40FN3O4/c1-29(2,3)37-28(34)33-13-4-5-25(33)21-36-27-17-26(18-31-19-27)32-14-10-22(11-15-32)12-16-35-20-23-6-8-24(30)9-7-23/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/s1
InChIKeyQBIOEGFNUOXLFC-VWLOTQADSA-N
MW513.65 g/mol
LogP5.82
Rot. Bonds9

About tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 59371748) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID59371748
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Nametert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H40FN3O4/c1-29(2,3)37-28(34)33-13-4-5-25(33)21-36-27-17-26(18-31-19-27)32-14-10-22(11-15-32)12-16-35-20-23-6-8-24(30)9-7-23/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/s1
InChIKeyQBIOEGFNUOXLFC-VWLOTQADSA-N
XLogP5.82
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 59371748) is tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(N2CCC(CCOCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QBIOEGFNUOXLFC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-29(2,3)37-28(34)33-13-4-5-25(33)21-36-27-17-26(18-31-19-27)32-14-10-22(11-15-32)12-16-35-20-23-6-8-24(30)9-7-23/h6-9,17-19,22,25H,4-5,10-16,20-21H2,1-3H3/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 513.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[4-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59371748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).