ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C18H25NO5 — CID 10735531

IUPACethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C18H25NO5/c1-3-22-17(20)11-15-10-16(12-19(15)18(21)23-4-2)24-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyABBUHTNWUHHIRZ-JKSUJKDBSA-N
MW335.40 g/mol
LogP2.76
Rot. Bonds7

About ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 10735531) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID10735531
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C18H25NO5/c1-3-22-17(20)11-15-10-16(12-19(15)18(21)23-4-2)24-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyABBUHTNWUHHIRZ-JKSUJKDBSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 10735531) is ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is CCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC.
What is the InChIKey of ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is ABBUHTNWUHHIRZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-22-17(20)11-15-10-16(12-19(15)18(21)23-4-2)24-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10735531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).