tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate

C11H20F2N2O2 — CID 130800949

IUPACtert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CNCC1C(F)F
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-7-4-14-6-8(7)9(12)13/h7-9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyQSZBYVPUQPDELL-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 130800949) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID130800949
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CNCC1C(F)F
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-7-4-14-6-8(7)9(12)13/h7-9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyQSZBYVPUQPDELL-UHFFFAOYSA-N
XLogP1.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[(4-propylpyrrolidin-3-yl)methyl]carbamate
CID 84801698
tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
CID 137480616
tert-butyl N-[[(3S,4S)-4-(trifluoromethyl)piperidin-3-yl]methyl]carbamate
CID 125424383
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[(4-cyclopentylpiperidin-3-yl)methyl]carbamate
CID 84812476
tert-butyl N-[[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634256
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[2-(4-propan-2-ylpiperidin-3-yl)ethyl]carbamate
CID 84809189
tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
CID 84813195
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate (CID 130800949) is tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CNCC1C(F)F.
What is the InChIKey of tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is QSZBYVPUQPDELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-7-4-14-6-8(7)9(12)13/h7-9,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 250.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 130800949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).