benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate

C45H50N2O13 — CID 157435768

IUPACbenzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)cc1.CCOC(=O)c1ccc(OC[C@@H]2C[C@H](OC=O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO7.C22H25NO6/c1-2-28-22(26)18-8-10-20(11-9-18)29-15-19-12-21(31-16-25)13-24(19)23(27)30-14-17-6-4-3-5-7-17;1-2-27-21(25)17-8-10-20(11-9-17)28-15-18-12-19(24)13-23(18)22(26)29-14-16-6-4-3-5-7-16/h3-11,16,19,21H,2,12-15H2,1H3;3-11,18-19,24H,2,12-15H2,1H3/t19-,21-;18-,19-/m00/s1
InChIKeyBRBPXALRNCNPGJ-IOPAWXDGSA-N
MW826.90 g/mol
LogP6.21
Rot. Bonds16

About benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 157435768) has the molecular formula C45H50N2O13 and a molecular weight of 826.90 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID157435768
Molecular FormulaC45H50N2O13
Molecular Weight826.90 g/mol
Exact Mass826.33
IUPAC Namebenzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)cc1.CCOC(=O)c1ccc(OC[C@@H]2C[C@H](OC=O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO7.C22H25NO6/c1-2-28-22(26)18-8-10-20(11-9-18)29-15-19-12-21(31-16-25)13-24(19)23(27)30-14-17-6-4-3-5-7-17;1-2-27-21(25)17-8-10-20(11-9-17)28-15-18-12-19(24)13-23(18)22(26)29-14-16-6-4-3-5-7-16/h3-11,16,19,21H,2,12-15H2,1H3;3-11,18-19,24H,2,12-15H2,1H3/t19-,21-;18-,19-/m00/s1
InChIKeyBRBPXALRNCNPGJ-IOPAWXDGSA-N
XLogP6.21
TPSA176.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.90
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71189053
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
benzyl (2S,4S)-2-(methylsulfonyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773998
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 157435768) is benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)c1ccc(OC[C@@H]2C[C@H](O)CN2C(=O)OCc2ccccc2)cc1.CCOC(=O)c1ccc(OC[C@@H]2C[C@H](OC=O)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BRBPXALRNCNPGJ-IOPAWXDGSA-N. The full InChI is InChI=1S/C23H25NO7.C22H25NO6/c1-2-28-22(26)18-8-10-20(11-9-18)29-15-19-12-21(31-16-25)13-24(19)23(27)30-14-17-6-4-3-5-7-17;1-2-27-21(25)17-8-10-20(11-9-17)28-15-18-12-19(24)13-23(18)22(26)29-14-16-6-4-3-5-7-16/h3-11,16,19,21H,2,12-15H2,1H3;3-11,18-19,24H,2,12-15H2,1H3/t19-,21-;18-,19-/m00/s1.
What are the key properties of benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 826.90 g/mol, XLogP of 6.21, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 157435768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).