tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C28H41N3O4 — CID 144954215

IUPACtert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)C2CC=C(c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)CC2)C1
InChIInChI=1S/C28H41N3O4/c1-20-11-14-31(18-20)26(32)23-7-5-22(6-8-23)24-9-10-25(29-17-24)34-19-21-12-15-30(16-13-21)27(33)35-28(2,3)4/h5,9-10,17,20-21,23H,6-8,11-16,18-19H2,1-4H3
InChIKeyMSMVYSPMIIENPK-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 144954215) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID144954215
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)C2CC=C(c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)CC2)C1
InChIInChI=1S/C28H41N3O4/c1-20-11-14-31(18-20)26(32)23-7-5-22(6-8-23)24-9-10-25(29-17-24)34-19-21-12-15-30(16-13-21)27(33)35-28(2,3)4/h5,9-10,17,20-21,23H,6-8,11-16,18-19H2,1-4H3
InChIKeyMSMVYSPMIIENPK-UHFFFAOYSA-N
XLogP5.16
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-[4-(2,3-dihydroxypropylcarbamoyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 123411173
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 2-[4-[[5-[4-[(3-fluoropyrrolidin-1-yl)-hydroxymethyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidin-1-yl]acetate
CID 123513660
[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
tert-butyl 4-[[6-fluoro-4-[4-(3-hydroxypyrrolidine-1-carbonyl)cyclohexen-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate
CID 123612827
CID 163539219
CID 163539219
[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
CID 144954420
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 144954215) is tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC1CCN(C(=O)C2CC=C(c3ccc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)CC2)C1.
What is the InChIKey of tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MSMVYSPMIIENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-20-11-14-31(18-20)26(32)23-7-5-22(6-8-23)24-9-10-25(29-17-24)34-19-21-12-15-30(16-13-21)27(33)35-28(2,3)4/h5,9-10,17,20-21,23H,6-8,11-16,18-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144954215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).