tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C22H27N5O3 — CID 661714

IUPACtert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)17-18-20(25-15-9-5-4-8-14(15)24-18)27(19(17)23)13-7-12-26-11-6-10-16(26)28/h4-5,8-9H,6-7,10-13,23H2,1-3H3
InChIKeyILWLRBJWORNTMQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 661714) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID661714
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)17-18-20(25-15-9-5-4-8-14(15)24-18)27(19(17)23)13-7-12-26-11-6-10-16(26)28/h4-5,8-9H,6-7,10-13,23H2,1-3H3
InChIKeyILWLRBJWORNTMQ-UHFFFAOYSA-N
XLogP3.13
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 661714) is tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12.
What is the InChIKey of tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is ILWLRBJWORNTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)17-18-20(25-15-9-5-4-8-14(15)24-18)27(19(17)23)13-7-12-26-11-6-10-16(26)28/h4-5,8-9H,6-7,10-13,23H2,1-3H3.
What are the key properties of tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 661714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).