tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

C10H17F3N2O2 — CID 155905095

IUPACtert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-7-5-14-4-6(7)10(11,12)13/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m0/s1
InChIKeyTTZLWOFPFKRYBC-NKWVEPMBSA-N
MW254.25 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 155905095) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID155905095
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nametert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-7-5-14-4-6(7)10(11,12)13/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m0/s1
InChIKeyTTZLWOFPFKRYBC-NKWVEPMBSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282
tert-butyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 132585275
tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 134813670
tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
CID 137480616
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate
CID 22871836
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-[(3R,4S)-4-ethylpyrrolidin-3-yl]carbamate
CID 22880752
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (CID 155905095) is tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is TTZLWOFPFKRYBC-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-7-5-14-4-6(7)10(11,12)13/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 254.25 g/mol, XLogP of 1.66, 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,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 155905095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).