tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate

C12H17NO3 — CID 146261301

IUPACtert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2n(c1)CCOC2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(14)9-6-10-8-15-5-4-13(10)7-9/h6-7H,4-5,8H2,1-3H3
InChIKeyJSFAQCYGRKNEBP-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.97
Rot. Bonds1

About tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate

tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate (PubChem CID 146261301) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
PubChem CID146261301
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2n(c1)CCOC2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(14)9-6-10-8-15-5-4-13(10)7-9/h6-7H,4-5,8H2,1-3H3
InChIKeyJSFAQCYGRKNEBP-UHFFFAOYSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The IUPAC name of tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate (CID 146261301) is tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The canonical SMILES for tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate is CC(C)(C)OC(=O)c1cc2n(c1)CCOC2.
What is the InChIKey of tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
The InChIKey is JSFAQCYGRKNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)9-6-10-8-15-5-4-13(10)7-9/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate?
tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate is sourced from PubChem (CID 146261301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).