tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid

C11H20F2N2O2 — CID 87400889

IUPACtert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CC(F)F)C1
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)15(10(16)17)8-4-5-14(6-8)7-9(12)13/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-/m1/s1
InChIKeyHPKNPVVBISZYQW-MRVPVSSYSA-N
MW250.29 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 87400889) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID87400889
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CC(F)F)C1
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)15(10(16)17)8-4-5-14(6-8)7-9(12)13/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-/m1/s1
InChIKeyHPKNPVVBISZYQW-MRVPVSSYSA-N
XLogP2.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid
CID 170313052
tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 67128784
tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555
tert-butyl-(1-cyclobutylpiperidin-4-yl)carbamic acid
CID 66868621
tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
CID 66787733
tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
CID 66773409
3-chloro-1-(2,2-difluoroethyl)pyrrolidine
CID 63387384
tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
CID 67854468
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
CID 28869402
tert-butyl-[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 67443015
tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 67060448
tert-butyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 166789898

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid (CID 87400889) is tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(CC(F)F)C1.
What is the InChIKey of tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is HPKNPVVBISZYQW-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-11(2,3)15(10(16)17)8-4-5-14(6-8)7-9(12)13/h8-9H,4-7H2,1-3H3,(H,16,17)/t8-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 250.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 87400889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).