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

C16H22N2O2S — CID 97461731

IUPAC(3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1
InChIInChI=1S/C16H22N2O2S/c19-16(17-12-1-2-12)15-4-3-13-14(20-15)5-7-18(13)9-11-6-8-21-10-11/h6,8,10,12-15H,1-5,7,9H2,(H,17,19)/t13-,14-,15-/m1/s1
InChIKeyHPMSQNMLTZWDMT-RBSFLKMASA-N
MW306.43 g/mol
LogP2.15
Rot. Bonds4

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

(3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97461731) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97461731
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1
InChIInChI=1S/C16H22N2O2S/c19-16(17-12-1-2-12)15-4-3-13-14(20-15)5-7-18(13)9-11-6-8-21-10-11/h6,8,10,12-15H,1-5,7,9H2,(H,17,19)/t13-,14-,15-/m1/s1
InChIKeyHPMSQNMLTZWDMT-RBSFLKMASA-N
XLogP2.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-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)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97461731) is (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-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)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1.
What is the InChIKey of (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is HPMSQNMLTZWDMT-RBSFLKMASA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16(17-12-1-2-12)15-4-3-13-14(20-15)5-7-18(13)9-11-6-8-21-10-11/h6,8,10,12-15H,1-5,7,9H2,(H,17,19)/t13-,14-,15-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-cyclopropyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97461731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).