tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid

C10H19FN2O2 — CID 45092306

IUPACtert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H]1CF
InChIInChI=1S/C10H19FN2O2/c1-10(2,3)13(9(14)15)8-6-12-5-7(8)4-11/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyBZNBHARVKIIOPC-YUMQZZPRSA-N
MW218.27 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 45092306) has the molecular formula C10H19FN2O2 and a molecular weight of 218.27 g/mol. Its IUPAC name is tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID45092306
Molecular FormulaC10H19FN2O2
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Nametert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H]1CF
InChIInChI=1S/C10H19FN2O2/c1-10(2,3)13(9(14)15)8-6-12-5-7(8)4-11/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyBZNBHARVKIIOPC-YUMQZZPRSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid (CID 45092306) is tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CNC[C@@H]1CF.
What is the InChIKey of tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is BZNBHARVKIIOPC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19FN2O2/c1-10(2,3)13(9(14)15)8-6-12-5-7(8)4-11/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 218.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S)-4-(fluoromethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 45092306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).