ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate

C16H20FNO4 — CID 134848585

IUPACethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H20FNO4/c1-3-21-15(20)16(17)11-18(10-14(16)22-12(2)19)9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyLWNZKMJYEHGDOC-GOEBONIOSA-N
MW309.34 g/mol
LogP1.71
Rot. Bonds5

About ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate

ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate (PubChem CID 134848585) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
PubChem CID134848585
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nameethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H20FNO4/c1-3-21-15(20)16(17)11-18(10-14(16)22-12(2)19)9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyLWNZKMJYEHGDOC-GOEBONIOSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
Pyrrolidinium, 3-(acetyloxy)-1-methyl-1-(phenylmethyl)-, bromide (1:1)
CID 65515
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
2-(Benzylmethylamino)ethyl acetoacetate
CID 11776829
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
(4-Benzylmorpholin-2-yl)acetic acid
CID 4163696
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate
CID 274831
(3S,4S)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 11066560
Methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 71247172
Methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 58884968

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate (CID 134848585) is ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is LWNZKMJYEHGDOC-GOEBONIOSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-3-21-15(20)16(17)11-18(10-14(16)22-12(2)19)9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 134848585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).