tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride

C12H22ClFN2O2 — CID 146155252

IUPACtert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@]12CCC[C@@]1(F)CNC2.Cl
InChIInChI=1S/C12H21FN2O2.ClH/c1-10(2,3)17-9(16)15-12-6-4-5-11(12,13)7-14-8-12;/h14H,4-8H2,1-3H3,(H,15,16);1H/t11-,12+;/m1./s1
InChIKeyPHJXNEDXTLEVAD-LYCTWNKOSA-N
MW280.77 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride

tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride (PubChem CID 146155252) has the molecular formula C12H22ClFN2O2 and a molecular weight of 280.77 g/mol. Its IUPAC name is tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
PubChem CID146155252
Molecular FormulaC12H22ClFN2O2
Molecular Weight280.77 g/mol
Exact Mass280.14
IUPAC Nametert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@]12CCC[C@@]1(F)CNC2.Cl
InChIInChI=1S/C12H21FN2O2.ClH/c1-10(2,3)17-9(16)15-12-6-4-5-11(12,13)7-14-8-12;/h14H,4-8H2,1-3H3,(H,15,16);1H/t11-,12+;/m1./s1
InChIKeyPHJXNEDXTLEVAD-LYCTWNKOSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.77
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
CID 146155616
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 92825862
tert-butyl N-[(3aS,6aR)-3a-fluoro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 67491116
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 167720931
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl N-[(1R,5R)-5-fluoro-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 67490921
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
tert-butyl N-(6-azaspiro[3.5]nonan-9-yl)carbamate;hydrochloride
CID 138040815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride (CID 146155252) is tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@]12CCC[C@@]1(F)CNC2.Cl.
What is the InChIKey of tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride?
The InChIKey is PHJXNEDXTLEVAD-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H21FN2O2.ClH/c1-10(2,3)17-9(16)15-12-6-4-5-11(12,13)7-14-8-12;/h14H,4-8H2,1-3H3,(H,15,16);1H/t11-,12+;/m1./s1.
What are the key properties of tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride?
tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride has a molecular weight of 280.77 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride is sourced from PubChem (CID 146155252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).