(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H14F3NO4 — CID 70207030

IUPAC(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-7-18(6-10(11)12(19)20)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m1/s1
InChIKeyWDJUIDGTBHLIJM-GHMZBOCLSA-N
MW317.26 g/mol
LogP2.52
Rot. Bonds3

About (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70207030) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID70207030
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)11-7-18(6-10(11)12(19)20)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m1/s1
InChIKeyWDJUIDGTBHLIJM-GHMZBOCLSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 70207030) is (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WDJUIDGTBHLIJM-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)11-7-18(6-10(11)12(19)20)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70207030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).