tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate

C21H31NO7 — CID 11795786

IUPACtert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(C)OC[C@@H]1[C@@H](OC(=O)c2ccccc2)CC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7/c1-6-26-14(2)27-13-16-17(28-19(24)15-10-8-7-9-11-15)12-18(23)22(16)20(25)29-21(3,4)5/h7-11,14,16-18,23H,6,12-13H2,1-5H3/t14?,16-,17+,18?/m1/s1
InChIKeyZXKVJDRTCJSUEA-MKFDVMFOSA-N
MW409.48 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate (PubChem CID 11795786) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate
PubChem CID11795786
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Nametert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(C)OC[C@@H]1[C@@H](OC(=O)c2ccccc2)CC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7/c1-6-26-14(2)27-13-16-17(28-19(24)15-10-8-7-9-11-15)12-18(23)22(16)20(25)29-21(3,4)5/h7-11,14,16-18,23H,6,12-13H2,1-5H3/t14?,16-,17+,18?/m1/s1
InChIKeyZXKVJDRTCJSUEA-MKFDVMFOSA-N
XLogP2.94
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate
CID 10518800
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662915
[(1R,2S,3S,4S)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl] benzoate
CID 10804730
tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 156508831
tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
CID 154708926
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate (CID 11795786) is tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate is CCOC(C)OC[C@@H]1[C@@H](OC(=O)c2ccccc2)CC(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZXKVJDRTCJSUEA-MKFDVMFOSA-N. The full InChI is InChI=1S/C21H31NO7/c1-6-26-14(2)27-13-16-17(28-19(24)15-10-8-7-9-11-15)12-18(23)22(16)20(25)29-21(3,4)5/h7-11,14,16-18,23H,6,12-13H2,1-5H3/t14?,16-,17+,18?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11795786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).