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

C18H26N2O2S — CID 97364797

IUPAC(3aR,5S,7aR)-1-(cyclobutylmethyl)-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](CCN2CC2CCC2)O1
InChIInChI=1S/C18H26N2O2S/c21-18(19-11-14-5-2-10-23-14)17-7-6-15-16(22-17)8-9-20(15)12-13-3-1-4-13/h2,5,10,13,15-17H,1,3-4,6-9,11-12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyBOILGZOGLUJDIU-ZACQAIPSSA-N
MW334.49 g/mol
LogP2.79
Rot. Bonds5

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

(3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97364797) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97364797
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(3aR,5S,7aR)-1-(cyclobutylmethyl)-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](CCN2CC2CCC2)O1
InChIInChI=1S/C18H26N2O2S/c21-18(19-11-14-5-2-10-23-14)17-7-6-15-16(22-17)8-9-20(15)12-13-3-1-4-13/h2,5,10,13,15-17H,1,3-4,6-9,11-12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyBOILGZOGLUJDIU-ZACQAIPSSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,7aR)-1-(cyclobutylmethyl)-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,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97364797) is (3aR,5S,7aR)-1-(cyclobutylmethyl)-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,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-(cyclobutylmethyl)-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](CCN2CC2CCC2)O1.
What is the InChIKey of (3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BOILGZOGLUJDIU-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-18(19-11-14-5-2-10-23-14)17-7-6-15-16(22-17)8-9-20(15)12-13-3-1-4-13/h2,5,10,13,15-17H,1,3-4,6-9,11-12H2,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-(cyclobutylmethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97364797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).