(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 67126561

IUPAC(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C14H16FNO4/c15-6-11-7-16(8-12(11)13(17)18)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyBHNFCXGGUYHREY-RYUDHWBXSA-N
MW281.28 g/mol
LogP1.93
Rot. Bonds4

About (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 67126561) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID67126561
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C14H16FNO4/c15-6-11-7-16(8-12(11)13(17)18)14(19)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12-/m0/s1
InChIKeyBHNFCXGGUYHREY-RYUDHWBXSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
CID 140847052
CID 140847052
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 67126561) is (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF.
What is the InChIKey of (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is BHNFCXGGUYHREY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-6-11-7-16(8-12(11)13(17)18)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 (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67126561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).