[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C18H20N4O2 — CID 944403

IUPAC[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESC=CCn1c(N)c(C(=O)O[C@H](C)CC)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9,11H,1,5,10,19H2,2-3H3/t11-/m1/s1
InChIKeyYVQOVDQHEODGTH-LLVKDONJSA-N
MW324.38 g/mol
LogP3.31
Rot. Bonds5

About [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 944403) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID944403
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESC=CCn1c(N)c(C(=O)O[C@H](C)CC)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9,11H,1,5,10,19H2,2-3H3/t11-/m1/s1
InChIKeyYVQOVDQHEODGTH-LLVKDONJSA-N
XLogP3.31
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-butan-2-yl] 2-amino-1-propylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 943166
methyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 705178
[(2S)-butan-2-yl] 2-amino-1-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2008652
[(2R)-butan-2-yl] 2-amino-1-[(2S)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 944323
[(2S)-butan-2-yl] 2-amino-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7523573
[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852223
[(2S)-butan-2-yl] 2-amino-1-(4-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2009033
[(2R)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852222
2-amino-N-(6-methylheptan-2-yl)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3818685
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40517555
butan-2-yl 2-amino-1-(3-ethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4233482

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 944403) is [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate is C=CCn1c(N)c(C(=O)O[C@H](C)CC)c2nc3ccccc3nc21.
What is the InChIKey of [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is YVQOVDQHEODGTH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-10-22-16(19)14(18(23)24-11(3)5-2)15-17(22)21-13-9-7-6-8-12(13)20-15/h4,6-9,11H,1,5,10,19H2,2-3H3/t11-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 944403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).