(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C20H28N2O2 — CID 97387724

IUPAC(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1
InChIInChI=1S/C20H28N2O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,21,23)/t17-,18-,19+/m1/s1
InChIKeyLBPAXVHFNVAUAE-QRVBRYPASA-N
MW328.46 g/mol
LogP2.52
Rot. Bonds5

About (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387724) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387724
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1
InChIInChI=1S/C20H28N2O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,21,23)/t17-,18-,19+/m1/s1
InChIKeyLBPAXVHFNVAUAE-QRVBRYPASA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387724) is (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCc2ccccc2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is LBPAXVHFNVAUAE-QRVBRYPASA-N. The full InChI is InChI=1S/C20H28N2O2/c23-20(21-16-7-4-8-16)19-10-9-17-18(24-19)12-14-22(17)13-11-15-5-2-1-3-6-15/h1-3,5-6,16-19H,4,7-14H2,(H,21,23)/t17-,18-,19+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-cyclobutyl-1-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).