tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate

C37H48N2O4 — CID 172524364

IUPACtert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C37H48N2O4/c1-6-29-10-7-8-13-34(29)42-26-28-22-32(25-33(23-28)39-18-14-37(15-19-39)16-20-41-21-17-37)31-12-9-11-30(24-31)27(2)38-35(40)43-36(3,4)5/h7-13,22-25,27H,6,14-21,26H2,1-5H3,(H,38,40)
InChIKeyXJELUEUTJYNSAZ-UHFFFAOYSA-N
MW584.80 g/mol
LogP8.48
Rot. Bonds8

About tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate (PubChem CID 172524364) has the molecular formula C37H48N2O4 and a molecular weight of 584.80 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate
PubChem CID172524364
Molecular FormulaC37H48N2O4
Molecular Weight584.80 g/mol
Exact Mass584.36
IUPAC Nametert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate
SMILESCCc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C37H48N2O4/c1-6-29-10-7-8-13-34(29)42-26-28-22-32(25-33(23-28)39-18-14-37(15-19-39)16-20-41-21-17-37)31-12-9-11-30(24-31)27(2)38-35(40)43-36(3,4)5/h7-13,22-25,27H,6,14-21,26H2,1-5H3,(H,38,40)
InChIKeyXJELUEUTJYNSAZ-UHFFFAOYSA-N
XLogP8.48
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 45280822
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CID 45280839
tert-butyl N-benzyl-N-[[4-[[3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]methyl]carbamate
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CID 45280828
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tert-butyl N-(2-phenylethyl)-N-[[4-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
CID 45280838
tert-butyl N-(2-phenylethyl)-N-[[3-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methoxy]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate (CID 172524364) is tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate is CCc1ccccc1OCc1cc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)cc(N2CCC3(CCOCC3)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate?
The InChIKey is XJELUEUTJYNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O4/c1-6-29-10-7-8-13-34(29)42-26-28-22-32(25-33(23-28)39-18-14-37(15-19-39)16-20-41-21-17-37)31-12-9-11-30(24-31)27(2)38-35(40)43-36(3,4)5/h7-13,22-25,27H,6,14-21,26H2,1-5H3,(H,38,40).
What are the key properties of tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate has a molecular weight of 584.80 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[3-[(2-ethylphenoxy)methyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 172524364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).