tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate

C12H21F2NO3 — CID 167740963

IUPACtert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)C1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15(4)7-9(16)8-5-12(13,14)6-8/h8-9,16H,5-7H2,1-4H3
InChIKeyZDLVUZYZYVWWHN-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate

tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 167740963) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
PubChem CID167740963
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nametert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)C1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15(4)7-9(16)8-5-12(13,14)6-8/h8-9,16H,5-7H2,1-4H3
InChIKeyZDLVUZYZYVWWHN-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 58246567
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate (CID 167740963) is tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate is CN(CC(O)C1CC(F)(F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is ZDLVUZYZYVWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15(4)7-9(16)8-5-12(13,14)6-8/h8-9,16H,5-7H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 265.30 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 167740963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).