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

C17H24N2O2S — CID 97461748

IUPAC(3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2C2CCC2)O1
InChIInChI=1S/C17H24N2O2S/c20-17(18-11-13-5-2-10-22-13)16-7-6-14-15(21-16)8-9-19(14)12-3-1-4-12/h2,5,10,12,14-16H,1,3-4,6-9,11H2,(H,18,20)/t14-,15-,16-/m1/s1
InChIKeyFROCOGXIWXANMU-BZUAXINKSA-N
MW320.46 g/mol
LogP2.54
Rot. Bonds4

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

(3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461748) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461748
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2C2CCC2)O1
InChIInChI=1S/C17H24N2O2S/c20-17(18-11-13-5-2-10-22-13)16-7-6-14-15(21-16)8-9-19(14)12-3-1-4-12/h2,5,10,12,14-16H,1,3-4,6-9,11H2,(H,18,20)/t14-,15-,16-/m1/s1
InChIKeyFROCOGXIWXANMU-BZUAXINKSA-N
XLogP2.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-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,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461748) is (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1cccs1)[C@H]1CC[C@@H]2[C@@H](CCN2C2CCC2)O1.
What is the InChIKey of (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FROCOGXIWXANMU-BZUAXINKSA-N. The full InChI is InChI=1S/C17H24N2O2S/c20-17(18-11-13-5-2-10-22-13)16-7-6-14-15(21-16)8-9-19(14)12-3-1-4-12/h2,5,10,12,14-16H,1,3-4,6-9,11H2,(H,18,20)/t14-,15-,16-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-cyclobutyl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).