methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride

C7H11ClF3NO2 — CID 171397509

IUPACmethyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1.Cl
InChIInChI=1S/C7H10F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h4-5,11H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyRVYOWIHHHSZCRT-JBUOLDKXSA-N
MW233.62 g/mol
LogP1.12
Rot. Bonds1

About methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 171397509) has the molecular formula C7H11ClF3NO2 and a molecular weight of 233.62 g/mol. Its IUPAC name is methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID171397509
Molecular FormulaC7H11ClF3NO2
Molecular Weight233.62 g/mol
Exact Mass233.04
IUPAC Namemethyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1.Cl
InChIInChI=1S/C7H10F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h4-5,11H,2-3H2,1H3;1H/t4-,5+;/m1./s1
InChIKeyRVYOWIHHHSZCRT-JBUOLDKXSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride (CID 171397509) is methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is RVYOWIHHHSZCRT-JBUOLDKXSA-N. The full InChI is InChI=1S/C7H10F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h4-5,11H,2-3H2,1H3;1H/t4-,5+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 233.62 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 171397509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).