tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate

C28H42FN3O4 — CID 123513660

IUPACtert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(COc2ccc(C3=CCC(C(O)N4CCC(F)C4)CC3)cn2)CC1
InChIInChI=1S/C28H42FN3O4/c1-28(2,3)36-26(33)18-31-13-10-20(11-14-31)19-35-25-9-8-23(16-30-25)21-4-6-22(7-5-21)27(34)32-15-12-24(29)17-32/h4,8-9,16,20,22,24,27,34H,5-7,10-15,17-19H2,1-3H3
InChIKeyBRCZXZPBTNWPSE-UHFFFAOYSA-N
MW503.66 g/mol
LogP4.06
Rot. Bonds8

About tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate (PubChem CID 123513660) has the molecular formula C28H42FN3O4 and a molecular weight of 503.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate
PubChem CID123513660
Molecular FormulaC28H42FN3O4
Molecular Weight503.66 g/mol
Exact Mass503.32
IUPAC Nametert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(COc2ccc(C3=CCC(C(O)N4CCC(F)C4)CC3)cn2)CC1
InChIInChI=1S/C28H42FN3O4/c1-28(2,3)36-26(33)18-31-13-10-20(11-14-31)19-35-25-9-8-23(16-30-25)21-4-6-22(7-5-21)27(34)32-15-12-24(29)17-32/h4,8-9,16,20,22,24,27,34H,5-7,10-15,17-19H2,1-3H3
InChIKeyBRCZXZPBTNWPSE-UHFFFAOYSA-N
XLogP4.06
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
morpholin-4-yl-[4-[6-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-3-pyridinyl]cyclohex-3-en-1-yl]methanone
CID 129104922
tert-butyl 2-[5-(4-methylcyclohexen-1-yl)-2-oxopyrimidin-1-yl]acetate
CID 166679652
2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017607
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017570
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one
CID 90942408
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
tert-butyl 2-[4-(aminomethyl)piperidin-1-yl]acetate;ethane
CID 142118025
[4-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]-[(2R)-2-hydroxypropyl]azanium
CID 144954347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate (CID 123513660) is tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(COc2ccc(C3=CCC(C(O)N4CCC(F)C4)CC3)cn2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate?
The InChIKey is BRCZXZPBTNWPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FN3O4/c1-28(2,3)36-26(33)18-31-13-10-20(11-14-31)19-35-25-9-8-23(16-30-25)21-4-6-22(7-5-21)27(34)32-15-12-24(29)17-32/h4,8-9,16,20,22,24,27,34H,5-7,10-15,17-19H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate has a molecular weight of 503.66 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate is sourced from PubChem (CID 123513660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).