tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate

C19H28N2O3 — CID 54407685

IUPACtert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)C2CCCOC12
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)20-15-13-21(12-14-8-5-4-6-9-14)16-10-7-11-23-17(15)16/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22)
InChIKeyVRWSCVXYGLKCLT-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate

tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate (PubChem CID 54407685) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate
PubChem CID54407685
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CN(Cc2ccccc2)C2CCCOC12
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)20-15-13-21(12-14-8-5-4-6-9-14)16-10-7-11-23-17(15)16/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22)
InChIKeyVRWSCVXYGLKCLT-UHFFFAOYSA-N
XLogP2.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate (CID 54407685) is tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate is CC(C)(C)OC(=O)NC1CN(Cc2ccccc2)C2CCCOC12.
What is the InChIKey of tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate?
The InChIKey is VRWSCVXYGLKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(22)20-15-13-21(12-14-8-5-4-6-9-14)16-10-7-11-23-17(15)16/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate?
tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate has a molecular weight of 332.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl)carbamate is sourced from PubChem (CID 54407685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).