tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

C33H41FN2O5 — CID 168793474

IUPACtert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCCCCOc1ccc(-c2ccc(N3CCC(O)(CC(=O)OC(C)(C)C)CC3)c(F)c2)c(OCc2ccccc2)n1
InChIInChI=1S/C33H41FN2O5/c1-5-6-20-39-29-15-13-26(31(35-29)40-23-24-10-8-7-9-11-24)25-12-14-28(27(34)21-25)36-18-16-33(38,17-19-36)22-30(37)41-32(2,3)4/h7-15,21,38H,5-6,16-20,22-23H2,1-4H3
InChIKeyYXVLOBJRTBYRSX-UHFFFAOYSA-N
MW564.70 g/mol
LogP6.71
Rot. Bonds11

About tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (PubChem CID 168793474) has the molecular formula C33H41FN2O5 and a molecular weight of 564.70 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
PubChem CID168793474
Molecular FormulaC33H41FN2O5
Molecular Weight564.70 g/mol
Exact Mass564.30
IUPAC Nametert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
SMILESCCCCOc1ccc(-c2ccc(N3CCC(O)(CC(=O)OC(C)(C)C)CC3)c(F)c2)c(OCc2ccccc2)n1
InChIInChI=1S/C33H41FN2O5/c1-5-6-20-39-29-15-13-26(31(35-29)40-23-24-10-8-7-9-11-24)25-12-14-28(27(34)21-25)36-18-16-33(38,17-19-36)22-30(37)41-32(2,3)4/h7-15,21,38H,5-6,16-20,22-23H2,1-4H3
InChIKeyYXVLOBJRTBYRSX-UHFFFAOYSA-N
XLogP6.71
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175911001
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
CID 156505867
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711
1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
CID 176932326
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-8-methylquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177016404
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate (CID 168793474) is tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is CCCCOc1ccc(-c2ccc(N3CCC(O)(CC(=O)OC(C)(C)C)CC3)c(F)c2)c(OCc2ccccc2)n1.
What is the InChIKey of tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is YXVLOBJRTBYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN2O5/c1-5-6-20-39-29-15-13-26(31(35-29)40-23-24-10-8-7-9-11-24)25-12-14-28(27(34)21-25)36-18-16-33(38,17-19-36)22-30(37)41-32(2,3)4/h7-15,21,38H,5-6,16-20,22-23H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 564.70 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-(6-butoxy-2-phenylmethoxy-3-pyridinyl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 168793474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).