benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate

C33H36N4O9 — CID 161017146

IUPACbenzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1ocnc1CO
InChIInChI=1S/C17H18N2O5.C16H18N2O4/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12;19-9-13-15(22-11-17-13)14-7-4-8-18(14)16(20)21-10-12-5-2-1-3-6-12/h2-4,6-7,11,13H,5,8-10H2,1H3;1-3,5-6,11,14,19H,4,7-10H2/t13-;14-/m00/s1
InChIKeyTXWJZYBUQRCDSR-GBLKILIMSA-N
MW632.67 g/mol
LogP5.58
Rot. Bonds8

About benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate

benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate (PubChem CID 161017146) has the molecular formula C33H36N4O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
PubChem CID161017146
Molecular FormulaC33H36N4O9
Molecular Weight632.67 g/mol
Exact Mass632.25
IUPAC Namebenzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1ocnc1CO
InChIInChI=1S/C17H18N2O5.C16H18N2O4/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12;19-9-13-15(22-11-17-13)14-7-4-8-18(14)16(20)21-10-12-5-2-1-3-6-12/h2-4,6-7,11,13H,5,8-10H2,1H3;1-3,5-6,11,14,19H,4,7-10H2/t13-;14-/m00/s1
InChIKeyTXWJZYBUQRCDSR-GBLKILIMSA-N
XLogP5.58
TPSA157.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

5-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 146081144
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl 2-[4-(hydroxymethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 175062089
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-[3-(2-hydroxy-3-methoxycarbonylanilino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 151613547
5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate (CID 161017146) is benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1ncoc1[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1ocnc1CO.
What is the InChIKey of benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is TXWJZYBUQRCDSR-GBLKILIMSA-N. The full InChI is InChI=1S/C17H18N2O5.C16H18N2O4/c1-22-16(20)14-15(24-11-18-14)13-8-5-9-19(13)17(21)23-10-12-6-3-2-4-7-12;19-9-13-15(22-11-17-13)14-7-4-8-18(14)16(20)21-10-12-5-2-1-3-6-12/h2-4,6-7,11,13H,5,8-10H2,1H3;1-3,5-6,11,14,19H,4,7-10H2/t13-;14-/m00/s1.
What are the key properties of benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate?
benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 632.67 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyrrolidine-1-carboxylate;methyl 5-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 161017146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).