tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C32H38F2N2O6 — CID 177299781

IUPACtert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COCC(=O)N2)C1COC1CC=C(c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C32H38F2N2O6/c1-31(2,3)42-30(38)36-14-13-32(20-39-19-28(37)35-32)27(36)18-40-24-11-9-22(10-12-24)25-15-23(33)16-26(34)29(25)41-17-21-7-5-4-6-8-21/h4-9,15-16,24,27H,10-14,17-20H2,1-3H3,(H,35,37)
InChIKeyNANLJOOXPSEOML-UHFFFAOYSA-N
MW584.66 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 177299781) has the molecular formula C32H38F2N2O6 and a molecular weight of 584.66 g/mol. Its IUPAC name is tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID177299781
Molecular FormulaC32H38F2N2O6
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Nametert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(COCC(=O)N2)C1COC1CC=C(c2cc(F)cc(F)c2OCc2ccccc2)CC1
InChIInChI=1S/C32H38F2N2O6/c1-31(2,3)42-30(38)36-14-13-32(20-39-19-28(37)35-32)27(36)18-40-24-11-9-22(10-12-24)25-15-23(33)16-26(34)29(25)41-17-21-7-5-4-6-8-21/h4-9,15-16,24,27H,10-14,17-20H2,1-3H3,(H,35,37)
InChIKeyNANLJOOXPSEOML-UHFFFAOYSA-N
XLogP5.39
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 177299781) is tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(COCC(=O)N2)C1COC1CC=C(c2cc(F)cc(F)c2OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is NANLJOOXPSEOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O6/c1-31(2,3)42-30(38)36-14-13-32(20-39-19-28(37)35-32)27(36)18-40-24-11-9-22(10-12-24)25-15-23(33)16-26(34)29(25)41-17-21-7-5-4-6-8-21/h4-9,15-16,24,27H,10-14,17-20H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 584.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 177299781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).