tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate

C15H25F2NO3 — CID 125454701

IUPACtert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C15H25F2NO3/c1-13(2,3)21-12(19)18(4)11-9-14(20-10-11)5-7-15(16,17)8-6-14/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyUJBLSEMORJDKBB-NSHDSACASA-N
MW305.37 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate (PubChem CID 125454701) has the molecular formula C15H25F2NO3 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
PubChem CID125454701
Molecular FormulaC15H25F2NO3
Molecular Weight305.37 g/mol
Exact Mass305.18
IUPAC Nametert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1COC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C15H25F2NO3/c1-13(2,3)21-12(19)18(4)11-9-14(20-10-11)5-7-15(16,17)8-6-14/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyUJBLSEMORJDKBB-NSHDSACASA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[Cyclohexyl(difluoro)methyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432698
(S)-tert-butyl 4-((1-fluorocyclohexyl)methyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 59201498
Tert-butyl 4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716665
Tert-butyl 2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228632
tert-butyl (2S)-2-[cyclohexyl(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 70228634
tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228636
(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 143486936
Tert-butyl 3-[(3,3-difluorocyclohexyl)methoxy]-3-ethylpyrrolidine-1-carboxylate
CID 114224272
tert-butyl N-[(3R)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
CID 125454699
tert-Butyl N-{8,8-difluoro-1-oxaspiro[4.5]decan-3-yl}-N-methylcarbamate
CID 137702861
Tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate
CID 166100963
4-(Cyclohexylmethyl)-2,2-dimethyl-3-oxazolidinecarboxylic acid, 1,1-dimethylethyl ester
CID 21624152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate (CID 125454701) is tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1COC2(CCC(F)(F)CC2)C1.
What is the InChIKey of tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate?
The InChIKey is UJBLSEMORJDKBB-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F2NO3/c1-13(2,3)21-12(19)18(4)11-9-14(20-10-11)5-7-15(16,17)8-6-14/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate has a molecular weight of 305.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 125454701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).