tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate

C12H21FN2O2 — CID 69173106

IUPACtert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CNC[C@H]1CC(F)C2
InChIInChI=1S/C12H21FN2O2/c1-11(2,3)17-10(16)15-12-5-9(13)4-8(12)6-14-7-12/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?,12-/m1/s1
InChIKeySDKJKWIPIMWOFN-YKXYSFTHSA-N
MW244.31 g/mol
LogP1.60
Rot. Bonds1

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

tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate (PubChem CID 69173106) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
PubChem CID69173106
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Nametert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CNC[C@H]1CC(F)C2
InChIInChI=1S/C12H21FN2O2/c1-11(2,3)17-10(16)15-12-5-9(13)4-8(12)6-14-7-12/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?,12-/m1/s1
InChIKeySDKJKWIPIMWOFN-YKXYSFTHSA-N
XLogP1.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl)carbamate
CID 77301632
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
tert-butyl N-[1-[(3R)-pyrrolidin-3-yl]cyclopropyl]carbamate;oxalic acid
CID 67340995
tert-butyl N-[(3R)-5,5-difluoropiperidin-3-yl]carbamate
CID 97291627
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 131042947
tert-butyl N-[(3S)-4,4-difluoropyrrolidin-3-yl]carbamate
CID 124523315
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
tert-butyl N-[(3R,4S)-4-ethyl-3-methylpyrrolidin-3-yl]carbamate
CID 68861367
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate (CID 69173106) is tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate is CC(C)(C)OC(=O)N[C@]12CNC[C@H]1CC(F)C2.
What is the InChIKey of tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate?
The InChIKey is SDKJKWIPIMWOFN-YKXYSFTHSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-11(2,3)17-10(16)15-12-5-9(13)4-8(12)6-14-7-12/h8-9,14H,4-7H2,1-3H3,(H,15,16)/t8-,9?,12-/m1/s1.
What are the key properties of tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate?
tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate has a molecular weight of 244.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate is sourced from PubChem (CID 69173106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).