tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C20H26ClNO5 — CID 167229176

IUPACtert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClNO5/c1-5-25-18(23)10-9-15-12-17(26-16-8-6-7-14(21)11-16)13-22(15)19(24)27-20(2,3)4/h6-11,15,17H,5,12-13H2,1-4H3/b10-9+/t15-,17+/m1/s1
InChIKeyZXIPCIUIQBNIOV-AMMZPXFLSA-N
MW395.88 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 167229176) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID167229176
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Nametert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26ClNO5/c1-5-25-18(23)10-9-15-12-17(26-16-8-6-7-14(21)11-16)13-22(15)19(24)27-20(2,3)4/h6-11,15,17H,5,12-13H2,1-4H3/b10-9+/t15-,17+/m1/s1
InChIKeyZXIPCIUIQBNIOV-AMMZPXFLSA-N
XLogP4.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 167229176) is tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZXIPCIUIQBNIOV-AMMZPXFLSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-5-25-18(23)10-9-15-12-17(26-16-8-6-7-14(21)11-16)13-22(15)19(24)27-20(2,3)4/h6-11,15,17H,5,12-13H2,1-4H3/b10-9+/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 395.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167229176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).