N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C13H19N3O4S — CID 97408138

IUPACN-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1CN(S(C)(=O)=O)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H19N3O4S/c1-15-5-3-4-11(15)13(17)14-10-6-16(21(2,18)19)12-8-20-7-9(10)12/h3-5,9-10,12H,6-8H2,1-2H3,(H,14,17)/t9-,10-,12-/m1/s1
InChIKeyIQAKUFPBTDAMBS-CKYFFXLPSA-N
MW313.38 g/mol
LogP-0.59
Rot. Bonds3

About N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide

N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 97408138) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID97408138
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@@H]1CN(S(C)(=O)=O)[C@@H]2COC[C@@H]21
InChIInChI=1S/C13H19N3O4S/c1-15-5-3-4-11(15)13(17)14-10-6-16(21(2,18)19)12-8-20-7-9(10)12/h3-5,9-10,12H,6-8H2,1-2H3,(H,14,17)/t9-,10-,12-/m1/s1
InChIKeyIQAKUFPBTDAMBS-CKYFFXLPSA-N
XLogP-0.59
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 97408138) is N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@@H]1CN(S(C)(=O)=O)[C@@H]2COC[C@@H]21.
What is the InChIKey of N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is IQAKUFPBTDAMBS-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-5-3-4-11(15)13(17)14-10-6-16(21(2,18)19)12-8-20-7-9(10)12/h3-5,9-10,12H,6-8H2,1-2H3,(H,14,17)/t9-,10-,12-/m1/s1.
What are the key properties of N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 97408138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).