tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride

C9H18ClFN2O2 — CID 134813670

IUPACtert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1F.Cl
InChIInChI=1S/C9H17FN2O2.ClH/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;/h6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t6-,7-;/m1./s1
InChIKeyMKIHIDFXVOGEND-ZJLYAJKPSA-N
MW240.71 g/mol
LogP1.24
Rot. Bonds1

About tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride

tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride (PubChem CID 134813670) has the molecular formula C9H18ClFN2O2 and a molecular weight of 240.71 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
PubChem CID134813670
Molecular FormulaC9H18ClFN2O2
Molecular Weight240.71 g/mol
Exact Mass240.10
IUPAC Nametert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1F.Cl
InChIInChI=1S/C9H17FN2O2.ClH/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;/h6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t6-,7-;/m1./s1
InChIKeyMKIHIDFXVOGEND-ZJLYAJKPSA-N
XLogP1.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 132585275
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
CID 137480616
tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate
CID 22871836
tert-butyl N-[(3R,4S)-4-ethylpyrrolidin-3-yl]carbamate
CID 22880752
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(3R,4R)-4-(methoxymethyl)pyrrolidin-3-yl]carbamate
CID 137480727
tert-butyl N-(4-cyclopentylpyrrolidin-3-yl)carbamate
CID 18939323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride (CID 134813670) is tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1F.Cl.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride?
The InChIKey is MKIHIDFXVOGEND-ZJLYAJKPSA-N. The full InChI is InChI=1S/C9H17FN2O2.ClH/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10;/h6-7,11H,4-5H2,1-3H3,(H,12,13);1H/t6-,7-;/m1./s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride?
tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride has a molecular weight of 240.71 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 134813670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).