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

C21H25NO3 — CID 131885890

IUPACethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)19-14-22(13-17-9-5-3-6-10-17)15-20(19)25-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVNOIFWQSDDQKIP-WOJBJXKFSA-N
MW339.44 g/mol
LogP3.27
Rot. Bonds7

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

ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate (PubChem CID 131885890) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
PubChem CID131885890
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)19-14-22(13-17-9-5-3-6-10-17)15-20(19)25-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1
InChIKeyVNOIFWQSDDQKIP-WOJBJXKFSA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 21149919
1-Methyl-2,3-diphenylpyrrolidin-3-yl propanoate
CID 21149891
(4R)-1-[(1S)-1-phenylethyl]-4-phenylmethoxypyrrolidin-2-one
CID 134918156
(4S,5S)-1-benzyl-5-hydroxy-4-phenylmethoxypyrrolidin-2-one
CID 10851542
(4S)-1-Benzyl-4-(benzyloxy)pyrrolidin-2-one
CID 10869717
(3S)-1-Benzyl-3-(benzyloxy)pyrrolidine-2,5-dione
CID 11033761
Benzyl 1-benzylprolinate
CID 11781411
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
Benzyl N-Benzylpyrrolidine-3-carboxylate
CID 73553977
Benzyl 5-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390239
[2-[Benzyl(methyl)amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 3-oxobutanoate
CID 53749011
Methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate
CID 58252358

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate (CID 131885890) is ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate?
The InChIKey is VNOIFWQSDDQKIP-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-24-21(23)19-14-22(13-17-9-5-3-6-10-17)15-20(19)25-16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-/m1/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate?
ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate is sourced from PubChem (CID 131885890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).