(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one

C13H16FNO2 — CID 101170044

IUPAC(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one
SMILESCOC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-17-9-11-7-12(14)13(16)15(11)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeySDXMPJLRLRXKGE-NWDGAFQWSA-N
MW237.27 g/mol
LogP1.77
Rot. Bonds4

About (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one

(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one (PubChem CID 101170044) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one
PubChem CID101170044
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one
SMILESCOC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-17-9-11-7-12(14)13(16)15(11)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1
InChIKeySDXMPJLRLRXKGE-NWDGAFQWSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-phenylpropyl)oxolane-2-carboxamide
CID 6467126
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-
CID 3042461
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
1-(4-Fluorobenzyl)-5-oxoproline
CID 3327927
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
2-Pyrrolidinone, 1-(phenylmethyl)-5-propoxy-, (+-)-
CID 3077959
1-Benzyl-5-butoxypyrrolidin-2-one
CID 3077961
1-Benzyl-5-(pentyloxy)pyrrolidin-2-one
CID 3077962
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one (CID 101170044) is (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one is COC[C@@H]1C[C@@H](F)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one?
The InChIKey is SDXMPJLRLRXKGE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-9-11-7-12(14)13(16)15(11)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one?
(3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one has a molecular weight of 237.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-benzyl-3-fluoro-5-(methoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 101170044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).