2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate

C29H27N5O5 — CID 123413876

IUPAC2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C#N)C[C@@H]1C(=O)OCC(=O)c1ccc2cc(-n3nnc4ccccc43)ccc2c1
InChIInChI=1S/C29H27N5O5/c1-29(2,3)39-28(37)33-16-18(15-30)12-25(33)27(36)38-17-26(35)21-9-8-20-14-22(11-10-19(20)13-21)34-24-7-5-4-6-23(24)31-32-34/h4-11,13-14,18,25H,12,16-17H2,1-3H3/t18-,25+/m0/s1
InChIKeyNJBJELLLRPWHHW-AVRWGWEMSA-N
MW525.57 g/mol
LogP4.45
Rot. Bonds5

About 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate

2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate (PubChem CID 123413876) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
PubChem CID123413876
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Name2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C#N)C[C@@H]1C(=O)OCC(=O)c1ccc2cc(-n3nnc4ccccc43)ccc2c1
InChIInChI=1S/C29H27N5O5/c1-29(2,3)39-28(37)33-16-18(15-30)12-25(33)27(36)38-17-26(35)21-9-8-20-14-22(11-10-19(20)13-21)34-24-7-5-4-6-23(24)31-32-34/h4-11,13-14,18,25H,12,16-17H2,1-3H3/t18-,25+/m0/s1
InChIKeyNJBJELLLRPWHHW-AVRWGWEMSA-N
XLogP4.45
TPSA127.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate (CID 123413876) is 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@@H]1C(=O)OCC(=O)c1ccc2cc(-n3nnc4ccccc43)ccc2c1.
What is the InChIKey of 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate?
The InChIKey is NJBJELLLRPWHHW-AVRWGWEMSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-29(2,3)39-28(37)33-16-18(15-30)12-25(33)27(36)38-17-26(35)21-9-8-20-14-22(11-10-19(20)13-21)34-24-7-5-4-6-23(24)31-32-34/h4-11,13-14,18,25H,12,16-17H2,1-3H3/t18-,25+/m0/s1.
What are the key properties of 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate?
2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate has a molecular weight of 525.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123413876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).