tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate

C20H28ClNO5 — CID 167228935

IUPACtert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO5/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/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3/t15-,17-/m1/s1
InChIKeyCRRGNRFWZCOFLP-NVXWUHKLSA-N
MW397.90 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 167228935) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID167228935
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Nametert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO5/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/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3/t15-,17-/m1/s1
InChIKeyCRRGNRFWZCOFLP-NVXWUHKLSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
tert-butyl (2S,4S)-4-(3-chlorophenoxy)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 167229176
(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-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
(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 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
(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
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate (CID 167228935) is tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate is CCOC(=O)CC[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is CRRGNRFWZCOFLP-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H28ClNO5/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/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167228935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).