tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride

C21H42ClF2NO2 — CID 165093214

IUPACtert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(C(C)(C)F)C1.CC(C)(F)C1CCCC1.Cl
InChIInChI=1S/C12H22FNO2.C8H15F.CH4.ClH/c1-11(2,3)16-10(15)14-7-6-9(8-14)12(4,5)13;1-8(2,9)7-5-3-4-6-7;;/h9H,6-8H2,1-5H3;7H,3-6H2,1-2H3;1H4;1H
InChIKeyVCUXEJLBROLAHW-UHFFFAOYSA-N
MW414.02 g/mol
LogP6.97
Rot. Bonds2

About tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride

tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride (PubChem CID 165093214) has the molecular formula C21H42ClF2NO2 and a molecular weight of 414.02 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride
PubChem CID165093214
Molecular FormulaC21H42ClF2NO2
Molecular Weight414.02 g/mol
Exact Mass413.29
IUPAC Nametert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCC(C(C)(C)F)C1.CC(C)(F)C1CCCC1.Cl
InChIInChI=1S/C12H22FNO2.C8H15F.CH4.ClH/c1-11(2,3)16-10(15)14-7-6-9(8-14)12(4,5)13;1-8(2,9)7-5-3-4-6-7;;/h9H,6-8H2,1-5H3;7H,3-6H2,1-2H3;1H4;1H
InChIKeyVCUXEJLBROLAHW-UHFFFAOYSA-N
XLogP6.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.02
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
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CID 169312128
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol
CID 167461656
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride?
The IUPAC name of tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride (CID 165093214) is tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride?
The canonical SMILES for tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCC(C(C)(C)F)C1.CC(C)(F)C1CCCC1.Cl.
What is the InChIKey of tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride?
The InChIKey is VCUXEJLBROLAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2.C8H15F.CH4.ClH/c1-11(2,3)16-10(15)14-7-6-9(8-14)12(4,5)13;1-8(2,9)7-5-3-4-6-7;;/h9H,6-8H2,1-5H3;7H,3-6H2,1-2H3;1H4;1H.
What are the key properties of tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride?
tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride has a molecular weight of 414.02 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoropropan-2-yl)pyrrolidine-1-carboxylate;2-fluoropropan-2-ylcyclopentane;methane;hydrochloride is sourced from PubChem (CID 165093214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).