tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

C31H39N3O10 — CID 177083465

IUPACtert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2C(OC(=O)COCc3ccc4nonc4c3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H39N3O10/c1-30(2,3)42-28(36)34-16-25(40-29(37)43-31(4,5)6)27(24(34)15-19-8-11-21(38-7)12-9-19)41-26(35)18-39-17-20-10-13-22-23(14-20)33-44-32-22/h8-14,24-25,27H,15-18H2,1-7H3/t24-,25+,27?/m1/s1
InChIKeyILBJFTJHRPRFLB-SDVJBAMBSA-N
MW613.66 g/mol
LogP4.84
Rot. Bonds9

About tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (PubChem CID 177083465) has the molecular formula C31H39N3O10 and a molecular weight of 613.66 g/mol. Its IUPAC name is tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
PubChem CID177083465
Molecular FormulaC31H39N3O10
Molecular Weight613.66 g/mol
Exact Mass613.26
IUPAC Nametert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2C(OC(=O)COCc3ccc4nonc4c3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H39N3O10/c1-30(2,3)42-28(36)34-16-25(40-29(37)43-31(4,5)6)27(24(34)15-19-8-11-21(38-7)12-9-19)41-26(35)18-39-17-20-10-13-22-23(14-20)33-44-32-22/h8-14,24-25,27H,15-18H2,1-7H3/t24-,25+,27?/m1/s1
InChIKeyILBJFTJHRPRFLB-SDVJBAMBSA-N
XLogP4.84
TPSA148.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (CID 177083465) is tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2C(OC(=O)COCc3ccc4nonc4c3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The InChIKey is ILBJFTJHRPRFLB-SDVJBAMBSA-N. The full InChI is InChI=1S/C31H39N3O10/c1-30(2,3)42-28(36)34-16-25(40-29(37)43-31(4,5)6)27(24(34)15-19-8-11-21(38-7)12-9-19)41-26(35)18-39-17-20-10-13-22-23(14-20)33-44-32-22/h8-14,24-25,27H,15-18H2,1-7H3/t24-,25+,27?/m1/s1.
What are the key properties of tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate has a molecular weight of 613.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-3-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)acetyl]oxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).