tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate

C18H26N2O5 — CID 75395381

IUPACtert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate
SMILESCOc1cccc(OC)c1CC(=O)N1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-7-10-19(20)16(21)12-13-14(23-4)8-6-9-15(13)24-5/h6,8-9H,7,10-12H2,1-5H3
InChIKeyOQIWCMOQVAQTSX-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate

tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate (PubChem CID 75395381) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate
PubChem CID75395381
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate
SMILESCOc1cccc(OC)c1CC(=O)N1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-7-10-19(20)16(21)12-13-14(23-4)8-6-9-15(13)24-5/h6,8-9H,7,10-12H2,1-5H3
InChIKeyOQIWCMOQVAQTSX-UHFFFAOYSA-N
XLogP2.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate (CID 75395381) is tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate is COc1cccc(OC)c1CC(=O)N1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate?
The InChIKey is OQIWCMOQVAQTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-7-10-19(20)16(21)12-13-14(23-4)8-6-9-15(13)24-5/h6,8-9H,7,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate?
tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,6-dimethoxyphenyl)acetyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 75395381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).