tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate

C9H16F2N2O2 — CID 124523315

IUPACtert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-8(2,3)15-7(14)13-6-4-12-5-9(6,10)11/h6,12H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyAYPWPGOPAZUJDF-LURJTMIESA-N
MW222.23 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate (PubChem CID 124523315) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
PubChem CID124523315
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Nametert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-8(2,3)15-7(14)13-6-4-12-5-9(6,10)11/h6,12H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1
InChIKeyAYPWPGOPAZUJDF-LURJTMIESA-N
XLogP1.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
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CID 52908307
tert-butyl N-[(4R)-3,3-dimethylpiperidin-4-yl]carbamate
CID 92980395
tert-butyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 97291627
tert-butyl N-(8-azaspiro[4.5]decan-10-yl)carbamate
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tert-butyl N-(2,2-difluorocyclopentyl)carbamate
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tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-[(3R,4R)-6-azaspiro[3.4]octan-3-yl]carbamate
CID 97294998
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 140874834
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate (CID 124523315) is tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNCC1(F)F.
What is the InChIKey of tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate?
The InChIKey is AYPWPGOPAZUJDF-LURJTMIESA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-8(2,3)15-7(14)13-6-4-12-5-9(6,10)11/h6,12H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate has a molecular weight of 222.23 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).