tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate

C10H17F3N2O2 — CID 92825862

IUPACtert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H17F3N2O2/c1-8(2,3)17-7(16)15-9(10(11,12)13)4-5-14-6-9/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyCBRWRWRFOZZKCN-VIFPVBQESA-N
MW254.25 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 92825862) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID92825862
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nametert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H17F3N2O2/c1-8(2,3)17-7(16)15-9(10(11,12)13)4-5-14-6-9/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyCBRWRWRFOZZKCN-VIFPVBQESA-N
XLogP1.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(fluorooxymethyl)pyrrolidin-3-yl]carbamate
CID 170207829
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 154499622
tert-butyl N-(1-tert-butyl-4-hydroxycyclohexyl)carbamate
CID 176669976
tert-butyl N-(3-ethylpiperidin-3-yl)carbamate
CID 84726051
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
tert-butyl N-[(3aR,6aS)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-6a-yl]carbamate;hydrochloride
CID 146155252
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 167738112
tert-butyl N-[(3R,4R)-6-azaspiro[3.4]octan-3-yl]carbamate
CID 97294998
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
CID 40630548
tert-butyl N-[(3R)-3-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 118542732
tert-butyl N-[(3R)-3-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129188383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate (CID 92825862) is tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCNC1.
What is the InChIKey of tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is CBRWRWRFOZZKCN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(2,3)17-7(16)15-9(10(11,12)13)4-5-14-6-9/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 254.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 92825862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).