methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate

C27H35NO3 — CID 126675410

IUPACmethyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2)CC1
InChIInChI=1S/C27H35NO3/c1-30-27(29)19-28-16-14-22(15-17-28)18-21-6-10-24(11-7-21)25-12-8-23(9-13-25)20-31-26-4-2-3-5-26/h6-13,22,26H,2-5,14-20H2,1H3
InChIKeyITUOTFFNXCYLFO-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.24
Rot. Bonds8

About methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate

methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate (PubChem CID 126675410) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate
PubChem CID126675410
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Namemethyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2)CC1
InChIInChI=1S/C27H35NO3/c1-30-27(29)19-28-16-14-22(15-17-28)18-21-6-10-24(11-7-21)25-12-8-23(9-13-25)20-31-26-4-2-3-5-26/h6-13,22,26H,2-5,14-20H2,1H3
InChIKeyITUOTFFNXCYLFO-UHFFFAOYSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
1-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-4-ol
CID 126674939
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methanol
CID 126675322
1-[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]-N,N-dimethylmethanamine
CID 126676155
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
(2S)-2-amino-N-[4-(cyclopentyloxymethyl)phenyl]propanamide
CID 119330095
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187
2-(4-benzylazonan-1-yl)acetic acid
CID 69364417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate (CID 126675410) is methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate is COC(=O)CN1CCC(Cc2ccc(-c3ccc(COC4CCCC4)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate?
The InChIKey is ITUOTFFNXCYLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-30-27(29)19-28-16-14-22(15-17-28)18-21-6-10-24(11-7-21)25-12-8-23(9-13-25)20-31-26-4-2-3-5-26/h6-13,22,26H,2-5,14-20H2,1H3.
What are the key properties of methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate?
methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate has a molecular weight of 421.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 126675410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).