tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate

C16H18N2O3 — CID 58096216

IUPACtert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n21
InChIInChI=1S/C16H18N2O3/c1-16(2,3)21-15(20)12-8-9-13-17-11-7-5-4-6-10(11)14(19)18(12)13/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyZYVRZTRWXIRNQI-LBPRGKRZSA-N
MW286.33 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate

tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate (PubChem CID 58096216) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate
PubChem CID58096216
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nametert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n21
InChIInChI=1S/C16H18N2O3/c1-16(2,3)21-15(20)12-8-9-13-17-11-7-5-4-6-10(11)14(19)18(12)13/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyZYVRZTRWXIRNQI-LBPRGKRZSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate?
The IUPAC name of tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate (CID 58096216) is tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCc2nc3ccccc3c(=O)n21.
What is the InChIKey of tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate?
The InChIKey is ZYVRZTRWXIRNQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2,3)21-15(20)12-8-9-13-17-11-7-5-4-6-10(11)14(19)18(12)13/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate?
tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-1-carboxylate is sourced from PubChem (CID 58096216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).