ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate

C20H24N2O7 — CID 3736187

IUPACethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC
InChIInChI=1S/C20H24N2O7/c1-3-27-17(23)11-15-10-16(19(25)22(15)12-18(24)28-4-2)21-20(26)29-13-14-8-6-5-7-9-14/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,21,26)
InChIKeyXAAAXTXCGNLCGN-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.52
Rot. Bonds8

About ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate

ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate (PubChem CID 3736187) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
PubChem CID3736187
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Nameethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC
InChIInChI=1S/C20H24N2O7/c1-3-27-17(23)11-15-10-16(19(25)22(15)12-18(24)28-4-2)21-20(26)29-13-14-8-6-5-7-9-14/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,21,26)
InChIKeyXAAAXTXCGNLCGN-UHFFFAOYSA-N
XLogP1.52
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
CID 10496783
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
CID 101191342
benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
CID 132532259
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 101011307
tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 11756509
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
CID 139311262
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate (CID 3736187) is ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate is CCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC.
What is the InChIKey of ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The InChIKey is XAAAXTXCGNLCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-3-27-17(23)11-15-10-16(19(25)22(15)12-18(24)28-4-2)21-20(26)29-13-14-8-6-5-7-9-14/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,21,26).
What are the key properties of ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate has a molecular weight of 404.42 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 3736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).