(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 58284571

IUPAC(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16FNO4/c15-7-12-6-11(13(17)18)8-16(12)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyMUYQGCOKFADPJG-RYUDHWBXSA-N
MW281.28 g/mol
LogP2.07
Rot. Bonds4

About (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 58284571) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID58284571
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H16FNO4/c15-7-12-6-11(13(17)18)8-16(12)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyMUYQGCOKFADPJG-RYUDHWBXSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 58284571) is (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](CF)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is MUYQGCOKFADPJG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-7-12-6-11(13(17)18)8-16(12)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 (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58284571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).