tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate

C29H34N2O7 — CID 11756509

IUPACtert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)/C=C1\C[C@@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O7/c1-5-36-24(32)16-23-18-29(17-21-12-8-6-9-13-21,26(34)31(23)19-25(33)38-28(2,3)4)30-27(35)37-20-22-14-10-7-11-15-22/h6-16H,5,17-20H2,1-4H3,(H,30,35)/b23-16+/t29-/m1/s1
InChIKeyFRXIHXOBSCTEGI-DGBUWDJXSA-N
MW522.60 g/mol
LogP3.92
Rot. Bonds9

About tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate

tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate (PubChem CID 11756509) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
PubChem CID11756509
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Nametert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
SMILESCCOC(=O)/C=C1\C[C@@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C29H34N2O7/c1-5-36-24(32)16-23-18-29(17-21-12-8-6-9-13-21,26(34)31(23)19-25(33)38-28(2,3)4)30-27(35)37-20-22-14-10-7-11-15-22/h6-16H,5,17-20H2,1-4H3,(H,30,35)/b23-16+/t29-/m1/s1
InChIKeyFRXIHXOBSCTEGI-DGBUWDJXSA-N
XLogP3.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.92
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 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
ethyl (2E)-2-[(4S)-1-methyl-5-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-2-ylidene]acetate
CID 10496783
2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
CID 101003349
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 101011307
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl N-[(3S)-1-[(2S)-1-amino-2-methylsulfanyl-1-oxobutan-2-yl]-3-benzyl-2-oxopyrrolidin-3-yl]carbamate
CID 70062322
tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
CID 135387418
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate (CID 11756509) is tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate is CCOC(=O)/C=C1\C[C@@](Cc2ccccc2)(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
The InChIKey is FRXIHXOBSCTEGI-DGBUWDJXSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-5-36-24(32)16-23-18-29(17-21-12-8-6-9-13-21,26(34)31(23)19-25(33)38-28(2,3)4)30-27(35)37-20-22-14-10-7-11-15-22/h6-16H,5,17-20H2,1-4H3,(H,30,35)/b23-16+/t29-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate?
tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate has a molecular weight of 522.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 11756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).