3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one

C22H30ClNO4 — CID 70498015

IUPAC3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC3(CC2)OCC(C)(C)CO3)OC1=O
InChIInChI=1S/C22H30ClNO4/c1-16(17-4-6-18(23)7-5-17)24-13-12-21(28-19(24)25)8-10-22(11-9-21)26-14-20(2,3)15-27-22/h4-7,16H,8-15H2,1-3H3/t16-/m0/s1
InChIKeyRTIFFPXXXAQCSL-INIZCTEOSA-N
MW407.94 g/mol
LogP5.33
Rot. Bonds2

About 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one

3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one (PubChem CID 70498015) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one
PubChem CID70498015
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC3(CC2)OCC(C)(C)CO3)OC1=O
InChIInChI=1S/C22H30ClNO4/c1-16(17-4-6-18(23)7-5-17)24-13-12-21(28-19(24)25)8-10-22(11-9-21)26-14-20(2,3)15-27-22/h4-7,16H,8-15H2,1-3H3/t16-/m0/s1
InChIKeyRTIFFPXXXAQCSL-INIZCTEOSA-N
XLogP5.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one?
The IUPAC name of 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one (CID 70498015) is 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one.
What is the SMILES notation for 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one?
The canonical SMILES for 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one is C[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC3(CC2)OCC(C)(C)CO3)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one?
The InChIKey is RTIFFPXXXAQCSL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClNO4/c1-16(17-4-6-18(23)7-5-17)24-13-12-21(28-19(24)25)8-10-22(11-9-21)26-14-20(2,3)15-27-22/h4-7,16H,8-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one?
3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one has a molecular weight of 407.94 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one is sourced from PubChem (CID 70498015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).