1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate

C18H19F6NO3 — CID 138619180

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OCc3ccccc3)C2)C1
InChIInChI=1S/C18H19F6NO3/c19-17(20,21)14(18(22,23)24)28-15(26)25-7-6-16(11-25)8-13(9-16)27-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyWQMXRGRFTDXYJS-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.69
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 138619180) has the molecular formula C18H19F6NO3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID138619180
Molecular FormulaC18H19F6NO3
Molecular Weight411.34 g/mol
Exact Mass411.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OCc3ccccc3)C2)C1
InChIInChI=1S/C18H19F6NO3/c19-17(20,21)14(18(22,23)24)28-15(26)25-7-6-16(11-25)8-13(9-16)27-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyWQMXRGRFTDXYJS-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 2-benzyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166650238
7-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 151741390
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
CID 151837035
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
2-(7-azaspiro[3.5]nonan-2-yloxy)ethanol;benzyl 2-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 160500157
1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172889159

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate (CID 138619180) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OCc3ccccc3)C2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is WQMXRGRFTDXYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO3/c19-17(20,21)14(18(22,23)24)28-15(26)25-7-6-16(11-25)8-13(9-16)27-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 138619180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).