(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C16H19NO4S — CID 137343490

IUPAC(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C16H19NO4S/c18-4-1-2-12-6-14(22-10-12)8-17-7-13-9-21-5-3-16(13,11-17)15(19)20/h6,10,13,18H,3-5,7-9,11H2,(H,19,20)/t13-,16+/m1/s1
InChIKeyOLIAIOYVXHAGQG-CJNGLKHVSA-N
MW321.40 g/mol
LogP1.01
Rot. Bonds3

About (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137343490) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137343490
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(C#CCO)cs1)C2
InChIInChI=1S/C16H19NO4S/c18-4-1-2-12-6-14(22-10-12)8-17-7-13-9-21-5-3-16(13,11-17)15(19)20/h6,10,13,18H,3-5,7-9,11H2,(H,19,20)/t13-,16+/m1/s1
InChIKeyOLIAIOYVXHAGQG-CJNGLKHVSA-N
XLogP1.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137343490) is (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(C#CCO)cs1)C2.
What is the InChIKey of (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is OLIAIOYVXHAGQG-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-4-1-2-12-6-14(22-10-12)8-17-7-13-9-21-5-3-16(13,11-17)15(19)20/h6,10,13,18H,3-5,7-9,11H2,(H,19,20)/t13-,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137343490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).