ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate

C22H34N2O4 — CID 86298856

IUPACethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIInChI=1S/C22H34N2O4/c1-3-26-22(25)24-15-11-21(12-16-24)28-20-9-7-19(8-10-20)27-17-5-14-23-13-4-6-18(23)2/h7-10,18,21H,3-6,11-17H2,1-2H3/t18-/m1/s1
InChIKeyQHRWFGYBQBVLFS-GOSISDBHSA-N
MW390.52 g/mol
LogP3.94
Rot. Bonds8

About ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate

ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate (PubChem CID 86298856) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
PubChem CID86298856
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nameethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(OCCCN3CCC[C@H]3C)cc2)CC1
InChIInChI=1S/C22H34N2O4/c1-3-26-22(25)24-15-11-21(12-16-24)28-20-9-7-19(8-10-20)27-17-5-14-23-13-4-6-18(23)2/h7-10,18,21H,3-6,11-17H2,1-2H3/t18-/m1/s1
InChIKeyQHRWFGYBQBVLFS-GOSISDBHSA-N
XLogP3.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone
CID 86298855
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
CID 135221170
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate (CID 86298856) is ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ccc(OCCCN3CCC[C@H]3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate?
The InChIKey is QHRWFGYBQBVLFS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-26-22(25)24-15-11-21(12-16-24)28-20-9-7-19(8-10-20)27-17-5-14-23-13-4-6-18(23)2/h7-10,18,21H,3-6,11-17H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate?
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 86298856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).