methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

C7H11F3N2O2 — CID 68801451

IUPACmethyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESCN(C(=O)O)[C@@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c1-12(6(13)14)5-3-11-2-4(5)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyWVJCBIDYAZNXMQ-CRCLSJGQSA-N
MW212.17 g/mol
LogP0.75
Rot. Bonds1

About methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 68801451) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID68801451
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Namemethyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESCN(C(=O)O)[C@@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c1-12(6(13)14)5-3-11-2-4(5)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyWVJCBIDYAZNXMQ-CRCLSJGQSA-N
XLogP0.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (CID 68801451) is methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is CN(C(=O)O)[C@@H]1CNC[C@@H]1C(F)(F)F.
What is the InChIKey of methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is WVJCBIDYAZNXMQ-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c1-12(6(13)14)5-3-11-2-4(5)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1.
What are the key properties of methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 212.17 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68801451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).