tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate

C25H40N2O4 — CID 142313723

IUPACtert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)31-23(28)9-17-29-16-8-22-6-4-5-21(19-22)7-13-27-14-10-25(11-15-27)20-26-12-18-30-25/h4-6,19,26H,7-18,20H2,1-3H3
InChIKeyAKIBGUSLKKDKDF-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.97
Rot. Bonds9

About tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate (PubChem CID 142313723) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
PubChem CID142313723
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nametert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1
InChIInChI=1S/C25H40N2O4/c1-24(2,3)31-23(28)9-17-29-16-8-22-6-4-5-21(19-22)7-13-27-14-10-25(11-15-27)20-26-12-18-30-25/h4-6,19,26H,7-18,20H2,1-3H3
InChIKeyAKIBGUSLKKDKDF-UHFFFAOYSA-N
XLogP2.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-Benzylpiperidin-4-yl) 2-piperazin-1-ylpropanoate
CID 67597571
tert-butyl 3-[2-[3-[2-[4-(2-oxo-1H-pyridin-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
CID 134394544
Tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate
CID 134394787
tert-butyl 3-[2-[4-[2-[4-(2-methyl-1H-pyridin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
CID 142313393
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide
CID 142313481
3-[2-[3-[2-[4-[(Z)-2-methyliminopent-3-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoic acid
CID 142313484
tert-butyl 3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanoate
CID 142313527
3-[2-[3-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoic acid
CID 142313625
tert-butyl 3-[2-[3-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanoate
CID 142313694
1-[2-[3-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]pentan-3-one
CID 142313725
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
CID 142313752
2-[3-[2-(1-Oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethanol
CID 152142694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate (CID 142313723) is tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1.
What is the InChIKey of tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
The InChIKey is AKIBGUSLKKDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-24(2,3)31-23(28)9-17-29-16-8-22-6-4-5-21(19-22)7-13-27-14-10-25(11-15-27)20-26-12-18-30-25/h4-6,19,26H,7-18,20H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate has a molecular weight of 432.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).