2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

C15H19F3N2O3 — CID 71014278

IUPAC2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCOCCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-23-6-5-20(14(21)22)13-9-19-8-12(13)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyMNZHBDRBNGVIBJ-QWHCGFSZSA-N
MW332.32 g/mol
LogP2.39
Rot. Bonds5

About 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid

2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 71014278) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
PubChem CID71014278
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
SMILESCOCCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O3/c1-23-6-5-20(14(21)22)13-9-19-8-12(13)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
InChIKeyMNZHBDRBNGVIBJ-QWHCGFSZSA-N
XLogP2.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid (CID 71014278) is 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is COCCN(C(=O)O)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is MNZHBDRBNGVIBJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-23-6-5-20(14(21)22)13-9-19-8-12(13)10-3-2-4-11(7-10)15(16,17)18/h2-4,7,12-13,19H,5-6,8-9H2,1H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid?
2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 332.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-[(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71014278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).