tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C16H21F2NO3 — CID 107092895

IUPACtert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-8-11(17)4-5-13(12)18/h4-5,8,10,14,20H,6-7,9H2,1-3H3
InChIKeyOHXXVMRZHPCXGP-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 107092895) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID107092895
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)C1
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-8-11(17)4-5-13(12)18/h4-5,8,10,14,20H,6-7,9H2,1-3H3
InChIKeyOHXXVMRZHPCXGP-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
CID 122152363
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
CID 53322450
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 107092895) is tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2cc(F)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is OHXXVMRZHPCXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-7-6-10(9-19)14(20)12-8-11(17)4-5-13(12)18/h4-5,8,10,14,20H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).