tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate

C10H17F2NO3 — CID 137347566

IUPACtert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)(C(F)F)C1
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h7,14H,4-6H2,1-3H3
InChIKeyZMMUSSLRVSHJBR-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 137347566) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID137347566
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)(C(F)F)C1
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h7,14H,4-6H2,1-3H3
InChIKeyZMMUSSLRVSHJBR-UHFFFAOYSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 10583745
1-Boc-3-fluoroazetidine-3-methanol
CID 25260281
Tert-butyl 3,3-bis(hydroxymethyl)azetidine-1-carboxylate
CID 24801405
1,1-Dimethylethyl 3-cyano-3-(hydroxymethyl)-1-azetidinecarboxylate
CID 58438953
tert-Butyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 70700778
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 90425161
Tert-butyl 3-ethyl-3-(hydroxymethyl)azetidine-1-carboxylate
CID 91758945
Tert-butyl 3-(fluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
CID 135394294
Tert-butyl 3-(2,2-difluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 165621688
tert-butyl N-methyl-N-(4,4,4trifluoro-3-hydroxybutyl)carbamate
CID 21928363
tert-Butyl (R)-N-Methyl-N-(4,4,4trifluoro-3-hydroxybutyl)carbamate
CID 86594858
tert-butyl N-(3-hydroxypropyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 88888630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate (CID 137347566) is tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO)(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is ZMMUSSLRVSHJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-4-10(5-13,6-14)7(11)12/h7,14H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 137347566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).