tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate

C22H31NO7 — CID 58773506

IUPACtert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-5-28-21(26)29-14-17-16(11-12-27-13-15-9-7-6-8-10-15)19(24)23-18(17)20(25)30-22(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,24)/t16-,17-,18-/m1/s1
InChIKeyPOCFDDUGUQTGTM-KZNAEPCWSA-N
MW421.49 g/mol
LogP2.84
Rot. Bonds9

About tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate (PubChem CID 58773506) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
PubChem CID58773506
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Nametert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-5-28-21(26)29-14-17-16(11-12-27-13-15-9-7-6-8-10-15)19(24)23-18(17)20(25)30-22(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,24)/t16-,17-,18-/m1/s1
InChIKeyPOCFDDUGUQTGTM-KZNAEPCWSA-N
XLogP2.84
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 5-oxopyrrolidine-2-carboxylate
CID 108474
4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-3-methyl-butylcarbamoyl]-butyric acid
CID 44331910
Benzyl 5-oxoprolinate
CID 2381219
Cbz-Pro-Leu-Glu(OtBu)-Val-Oallyl
CID 162648922
Cbz-Pro-Leu-Glu(OtBu)-Val-OMe
CID 162652098
Ac-Val-Thr(Bn)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-OMe
CID 11456387
Cbz-Pro-Leu-Glu(OMe)-OtBu
CID 162671514
t-Butyloxycarbonyl-cyanoalanylproline benzyl ester
CID 131498
Mettan
CID 15850951
ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate
CID 58773488
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 126623411
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 142420618

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate (CID 58773506) is tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate is CCOC(=O)OC[C@@H]1[C@@H](CCOCc2ccccc2)C(=O)N[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?
The InChIKey is POCFDDUGUQTGTM-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H31NO7/c1-5-28-21(26)29-14-17-16(11-12-27-13-15-9-7-6-8-10-15)19(24)23-18(17)20(25)30-22(2,3)4/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,24)/t16-,17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R)-3-(ethoxycarbonyloxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58773506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).