bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate

C40H56N2O6 — CID 57135087

IUPACbis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
SMILESO=C(OC(CNC1CCCC1)COc1ccccc1C1CCCC1)C(=O)OC(CNC1CCCC1)COc1ccccc1C1CCCC1
InChIInChI=1S/C40H56N2O6/c43-39(47-33(25-41-31-17-5-6-18-31)27-45-37-23-11-9-21-35(37)29-13-1-2-14-29)40(44)48-34(26-42-32-19-7-8-20-32)28-46-38-24-12-10-22-36(38)30-15-3-4-16-30/h9-12,21-24,29-34,41-42H,1-8,13-20,25-28H2
InChIKeyNFXZWMLSCZQASI-UHFFFAOYSA-N
MW660.90 g/mol
LogP7.35
Rot. Bonds16

About bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate

bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate (PubChem CID 57135087) has the molecular formula C40H56N2O6 and a molecular weight of 660.90 g/mol. Its IUPAC name is bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
PubChem CID57135087
Molecular FormulaC40H56N2O6
Molecular Weight660.90 g/mol
Exact Mass660.41
IUPAC Namebis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate
SMILESO=C(OC(CNC1CCCC1)COc1ccccc1C1CCCC1)C(=O)OC(CNC1CCCC1)COc1ccccc1C1CCCC1
InChIInChI=1S/C40H56N2O6/c43-39(47-33(25-41-31-17-5-6-18-31)27-45-37-23-11-9-21-35(37)29-13-1-2-14-29)40(44)48-34(26-42-32-19-7-8-20-32)28-46-38-24-12-10-22-36(38)30-15-3-4-16-30/h9-12,21-24,29-34,41-42H,1-8,13-20,25-28H2
InChIKeyNFXZWMLSCZQASI-UHFFFAOYSA-N
XLogP7.35
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11282059
1-chloro-3-(2-cyclohexylphenoxy)propan-2-ol
CID 131857261
bis[1-(cyclohexylamino)-3-(1H-indol-4-yloxy)propan-2-yl] (Z)-but-2-enedioate
CID 67742525
1-[2-[(2S)-3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 1248675
1-(2-cyclopentylphenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol;oxalic acid
CID 157078518
1-(2-cycloheptylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 70048759
bis[1-(2-cyclopentylphenoxy)-3-(3,3-dimethylbutan-2-ylamino)propyl] oxalate
CID 57146278
bis(2-cyclohexylphenyl) nonanedioate
CID 144725019
(2R)-1-(2-bromophenoxy)-3-(cyclohexylamino)propan-2-ol
CID 804670
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
(2S)-1-(cycloheptylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 2086466

Frequently Asked Questions

What is the IUPAC name of bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate?
The IUPAC name of bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate (CID 57135087) is bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate.
What is the SMILES notation for bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate?
The canonical SMILES for bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate is O=C(OC(CNC1CCCC1)COc1ccccc1C1CCCC1)C(=O)OC(CNC1CCCC1)COc1ccccc1C1CCCC1.
What is the InChIKey of bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate?
The InChIKey is NFXZWMLSCZQASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O6/c43-39(47-33(25-41-31-17-5-6-18-31)27-45-37-23-11-9-21-35(37)29-13-1-2-14-29)40(44)48-34(26-42-32-19-7-8-20-32)28-46-38-24-12-10-22-36(38)30-15-3-4-16-30/h9-12,21-24,29-34,41-42H,1-8,13-20,25-28H2.
What are the key properties of bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate?
bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate has a molecular weight of 660.90 g/mol, XLogP of 7.35, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(cyclopentylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] oxalate is sourced from PubChem (CID 57135087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).