tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride

C12H21ClFNO2 — CID 146155616

IUPACtert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@]12CCC[C@@]1(F)CNC2.Cl
InChIInChI=1S/C12H20FNO2.ClH/c1-10(2,3)16-9(15)11-5-4-6-12(11,13)8-14-7-11;/h14H,4-8H2,1-3H3;1H/t11-,12-;/m1./s1
InChIKeyOZOBBZZWQBDOBE-MNMPKAIFSA-N
MW265.76 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride

tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride (PubChem CID 146155616) has the molecular formula C12H21ClFNO2 and a molecular weight of 265.76 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
PubChem CID146155616
Molecular FormulaC12H21ClFNO2
Molecular Weight265.76 g/mol
Exact Mass265.12
IUPAC Nametert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@]12CCC[C@@]1(F)CNC2.Cl
InChIInChI=1S/C12H20FNO2.ClH/c1-10(2,3)16-9(15)11-5-4-6-12(11,13)8-14-7-11;/h14H,4-8H2,1-3H3;1H/t11-,12-;/m1./s1
InChIKeyOZOBBZZWQBDOBE-MNMPKAIFSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
CID 146155252
tert-butyl 3-(difluoromethyl)azetidine-3-carboxylate
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tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
tert-butyl (3S)-3-(methylamino)piperidine-3-carboxylate
CID 52987650
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
CID 87631094
CID 87631094
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
tert-butyl 1-aminocyclohexane-1-carboxylate;formic acid
CID 174428649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride (CID 146155616) is tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride is CC(C)(C)OC(=O)[C@]12CCC[C@@]1(F)CNC2.Cl.
What is the InChIKey of tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride?
The InChIKey is OZOBBZZWQBDOBE-MNMPKAIFSA-N. The full InChI is InChI=1S/C12H20FNO2.ClH/c1-10(2,3)16-9(15)11-5-4-6-12(11,13)8-14-7-11;/h14H,4-8H2,1-3H3;1H/t11-,12-;/m1./s1.
What are the key properties of tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride?
tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride has a molecular weight of 265.76 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride is sourced from PubChem (CID 146155616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).