tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate

C11H21FN2O3 — CID 167715942

IUPACtert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CNC[C@]1(F)CO
InChIInChI=1S/C11H21FN2O3/c1-10(2,3)17-9(16)14-5-8-4-13-6-11(8,12)7-15/h8,13,15H,4-7H2,1-3H3,(H,14,16)/t8-,11-/m0/s1
InChIKeyRSWBDRZPFXYISI-KWQFWETISA-N
MW248.30 g/mol
LogP0.43
Rot. Bonds3

About tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 167715942) has the molecular formula C11H21FN2O3 and a molecular weight of 248.30 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID167715942
Molecular FormulaC11H21FN2O3
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Nametert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CNC[C@]1(F)CO
InChIInChI=1S/C11H21FN2O3/c1-10(2,3)17-9(16)14-5-8-4-13-6-11(8,12)7-15/h8,13,15H,4-7H2,1-3H3,(H,14,16)/t8-,11-/m0/s1
InChIKeyRSWBDRZPFXYISI-KWQFWETISA-N
XLogP0.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate;hydrochloride
CID 138040332
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[2-(hydroxymethyl)spiro[2.2]pentan-5-yl]methyl]carbamate
CID 170911752
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl 5-[[(2,2,2-trifluoroacetyl)amino]methyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066979
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
CID 124523315
tert-butyl N-(4-azaspiro[2.4]heptan-7-ylmethyl)carbamate
CID 105484052
tert-butyl N-[(3R,4S)-4-ethyl-3-methylpyrrolidin-3-yl]carbamate
CID 68861367
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate (CID 167715942) is tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CNC[C@]1(F)CO.
What is the InChIKey of tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is RSWBDRZPFXYISI-KWQFWETISA-N. The full InChI is InChI=1S/C11H21FN2O3/c1-10(2,3)17-9(16)14-5-8-4-13-6-11(8,12)7-15/h8,13,15H,4-7H2,1-3H3,(H,14,16)/t8-,11-/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 248.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-4-fluoro-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 167715942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).