(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C14H16FNO4 — CID 67058389

IUPAC(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](CF)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c15-8-11-6-7-12(13(17)18)16(11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLYHVBZIKONYVLZ-RYUDHWBXSA-N
MW281.28 g/mol
LogP2.21
Rot. Bonds4

About (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 67058389) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID67058389
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](CF)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16FNO4/c15-8-11-6-7-12(13(17)18)16(11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyLYHVBZIKONYVLZ-RYUDHWBXSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 67058389) is (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](CF)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is LYHVBZIKONYVLZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-8-11-6-7-12(13(17)18)16(11)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67058389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).