ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate

C19H28N2O4 — CID 122675824

IUPACethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1CN(C(=O)OCC)N(CC)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-4-20-17(12-15-10-8-7-9-11-15)16(13-18(22)24-5-2)14-21(20)19(23)25-6-3/h7-11,16-17H,4-6,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyZTPLNULSSSKDLI-DLBZAZTESA-N
MW348.44 g/mol
LogP2.88
Rot. Bonds7

About ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate

ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate (PubChem CID 122675824) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate
PubChem CID122675824
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1CN(C(=O)OCC)N(CC)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-4-20-17(12-15-10-8-7-9-11-15)16(13-18(22)24-5-2)14-21(20)19(23)25-6-3/h7-11,16-17H,4-6,12-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyZTPLNULSSSKDLI-DLBZAZTESA-N
XLogP2.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 2-phenylacetate
CID 7590
ethyl 2-[5-(benzylamino)-1-ethylpiperidin-3-yl]acetate
CID 83993494
ethyl 2-[3-hydroxy-2-(3-phenylpropyl)cyclopentyl]acetate
CID 146603550
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 14449881

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate (CID 122675824) is ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate is CCOC(=O)C[C@H]1CN(C(=O)OCC)N(CC)[C@@H]1Cc1ccccc1.
What is the InChIKey of ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate?
The InChIKey is ZTPLNULSSSKDLI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N2O4/c1-4-20-17(12-15-10-8-7-9-11-15)16(13-18(22)24-5-2)14-21(20)19(23)25-6-3/h7-11,16-17H,4-6,12-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate?
ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-benzyl-4-(2-ethoxy-2-oxoethyl)-2-ethylpyrazolidine-1-carboxylate is sourced from PubChem (CID 122675824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).